lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNCCCS(=O)(=O)O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: ALTXSPRIGGSYRV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 578.69, ALogP 1.95, HBA 9, HBD 7, PSA 186.32, QED 0.09
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)CN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: XVOLBAKPDHMKHO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 513.6, ALogP 1.16, HBA 8, HBD 7, PSA 175.04, QED 0.16
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCN)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: YDHFEWMVFQLZCK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.54, ALogP 2.04, HBA 7, HBD 6, PSA 145.94, QED 0.32
Compound (SMILES): O=c1cc2c(nn1-c1ccccc1)CCNCC2
InChIKey: UKKZYAYMENMDFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 0.92, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): O=c1cc2c(nn1CCOc1ccccc1)CCNCC2
InChIKey: CAOXZYRLTQHWIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.01, HBA 5, HBD 1, PSA 56.15, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(CN2CCOCC2)c1C
InChIKey: IPXCVXXZEZCJRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 412.37, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2C)cc(CN2CCOCC2)c1C
InChIKey: WSOHKASMFUAWFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 344.5, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: NPUSBVULRVXZBZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 462.43, ALogP 3.53, HBA 5, HBD 1, PSA 51.71, QED 0.74
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)CCNCC2
InChIKey: ZRDIIBAKWCLJAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 255.32, ALogP 0.98, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1Cl)CCNCC2
InChIKey: ZVRJCNOTAYKIPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 289.77, ALogP 1.63, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=c1cc2c(nn1Cc1cccc(Cl)c1)CCNCC2
InChIKey: YUWCEECEVXHQPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 289.77, ALogP 1.63, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CN1CCOCC1
InChIKey: KHXJDDCNFHQWOM-DHGPAQJLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.54, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1c(CN2CCOCC2)cc(NC(=O)C2CCCCC2C)cc1C(F)(F)F
InChIKey: FBKXSVQEAVSDMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(Cl)cc1)CCNCC2
InChIKey: LWPSLEWEHKQGCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.77, ALogP 1.63, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1cc(F)c(NC(=O)C2CCCCC2C)cc1CN1CCOCC1
InChIKey: SKKAXSRZRMJLJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.46, ALogP 3.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(C(F)(F)F)cc1)CCNCC2
InChIKey: FPEAGSCDLAMAGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.32, ALogP 2, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cc1F
InChIKey: UEWBWRPAYHCQDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.42, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(OC(F)(F)F)cc1)CCNCC2
InChIKey: XPDUNJLKDMJEEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.32, ALogP 1.88, HBA 5, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1OC(F)(F)F)CCNCC2
InChIKey: ZRVGMPRQJNHRBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.32, ALogP 1.88, HBA 5, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CCN1CCOCC1
InChIKey: PTKPZECZKOROHB-KTAMEUSZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.56, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CCCN1CCOCC1
InChIKey: ISAHSOBBNOUBGF-KYPFDINASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.59, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCCC2C)cc1CN1CCOCC1
InChIKey: UZYWZYRCHHGYCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.5, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1N1CCOCC1
InChIKey: WTPYCCSLBGPSOQ-BVWPGQGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.51, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CCC(=O)N1CCOCC1
InChIKey: ANHUHZSBZDOOAQ-PCXNKIBISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.57, ALogP 3.73, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(C3CC3)cc1)CCNCC2
InChIKey: VLISVMDMYXDRIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 295.39, ALogP 1.86, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=c1[nH]n(Cc2ccccc2)c2c1CCNCC2
InChIKey: AQEVTTPQORHLEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 0.91, HBA 3, HBD 2, PSA 49.82, QED 0.82
Compound (SMILES): CCSc1nnc(-c2ccncc2)o1
InChIKey: PGYGBBSAPUEERV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.26, ALogP 2.24, HBA 5, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): O=c1c2c([nH]n1Cc1ccccc1)CCNCC2
InChIKey: HPTRPGKTBJNXBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 0.91, HBA 3, HBD 2, PSA 49.82, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1CC(=O)N1CCOCC1
InChIKey: YXKKKXDMHWGXKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.55, ALogP 3.34, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1C(=O)N1CCOCC1
InChIKey: GFPVBTCEHMGEHJ-JKVSBJAMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.52, ALogP 3.41, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Nn1c(S)nnc1-c1ccncc1
InChIKey: LHSIJUVRXSETDR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 49580 nM (pChEMBL 4.300000190734863)
Descriptors: MW 193.24, ALogP 0.34, HBA 6, HBD 2, PSA 69.62, QED 0.51
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: UYHRAVUARCMIMP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 607.41, ALogP 6.41, HBA 5, HBD 1, PSA 51.71, QED 0.34
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cc1C
InChIKey: FKZSVWKTRYJUIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.46, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)C(N1CCOCC1)CCC2)(C(F)(F)F)C(F)(F)F
InChIKey: ILACWWPQONYUHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.38, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cn1c2c(c(=O)n1Cc1ccccc1)CCNCC2
InChIKey: UMCHVGPMZOXWPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 0.92, HBA 4, HBD 1, PSA 38.96, QED 0.87
Compound (SMILES): c1ccc(Cn2cc3c(n2)CCNCC3)cc1
InChIKey: TVPVLONBSRPTBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.31, ALogP 1.62, HBA 3, HBD 1, PSA 29.85, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc1CN1CCOCC1
InChIKey: GZEWXBGMEDJEHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.35, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2C)cc1CN1CCOCC1
InChIKey: DJDCZALMEJMMLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.47, ALogP 3.59, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCC(C)(C)C(=O)Nc1ccc(C)c(CN2CCOCC2)c1
InChIKey: OMZGWMWVQIYTFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.43, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)o1
InChIKey: TXCXZVFDWQYTIC-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 179.2, ALogP 1.79, HBA 4, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIKey: GKLLWSLEDQZNPB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.11, ALogP 4.2, HBA 7, HBD 1, PSA 84.73, QED 0.39
Compound (SMILES): c1ccc(Cn2ncc3c2CCNCC3)cc1
InChIKey: ZGIWZGNMDGBKKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.31, ALogP 1.62, HBA 3, HBD 1, PSA 29.85, QED 0.84
Compound (SMILES): c1ccc(COc2n[nH]c3c2CCNCC3)cc1
InChIKey: CYLKRPQMFCYULW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 243.31, ALogP 1.68, HBA 3, HBD 2, PSA 49.94, QED 0.86
Compound (SMILES): Cc1nc2c3c(nc(Cc4ccccc4)n2n1)CCNCC3
InChIKey: QGJVXXSJZAPJME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5HT3 receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 293.37, ALogP 1.71, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-BVWPGQGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1c(-c2cn(C(C)(C)c3ccccc3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IHUJIWXYFXDLJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.88, ALogP 8.45, HBA 4, HBD 0, PSA 35.64, QED 0.23
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C(F)(F)F)cn3)cc(-c3cccnc3)cc2n1
InChIKey: CYHRMQQEJPYYQU-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.39, ALogP 4.01, HBA 6, HBD 2, PSA 97.1, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nccc(C)n3)cc(-c3cnc(N(C)C)nc3)cc2n1
InChIKey: ADEXQHKYMJSASG-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.48, ALogP 2.76, HBA 8, HBD 2, PSA 113.23, QED 0.51
Compound (SMILES): Cc1c(-c2ncn(C(C)C)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PNYJPKICYAHOOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 459.81, ALogP 7.56, HBA 4, HBD 0, PSA 35.64, QED 0.32
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cnc(N(C)C)nc3)cc2n1
InChIKey: KCCNGWJHGUKZEA-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.45, ALogP 2.46, HBA 8, HBD 2, PSA 113.23, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(N(C)C)nc3)cc2n1
InChIKey: BERMWPOSONSRQV-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 417.48, ALogP 2.76, HBA 8, HBD 2, PSA 113.23, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nc(C)cc(C(F)(F)F)n3)cc(-c3cccnc3)cc2n1
InChIKey: JUEGEQYABKTKRI-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.42, ALogP 4.32, HBA 6, HBD 2, PSA 97.1, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nc(C(F)(F)F)cc(C(F)(F)F)n3)cc(-c3cccnc3)cc2n1
InChIKey: OIKPUVGIFBCWLO-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 495.39, ALogP 5.03, HBA 6, HBD 2, PSA 97.1, QED 0.39
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cncnc3)cc2n1
InChIKey: XPIBGMJVUKLMNV-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.38, ALogP 2.39, HBA 7, HBD 2, PSA 109.99, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cncnc3)cc2n1
InChIKey: FVGMXEKHKSNPMB-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 374.41, ALogP 2.7, HBA 7, HBD 2, PSA 109.99, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(CC)cn3)cc(-c3cccnc3)cc2n1
InChIKey: UTHBRSYQYAZHOI-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.45, ALogP 3.56, HBA 6, HBD 2, PSA 97.1, QED 0.55
Compound (SMILES): CNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: ULDPAUYYMDRQGQ-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.39, ALogP 2.91, HBA 6, HBD 2, PSA 97.1, QED 0.59
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(F)cn3)cc(-c3cccnc3)cc2n1
InChIKey: PRKHQSKTQFWPGJ-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.38, ALogP 3.13, HBA 6, HBD 2, PSA 97.1, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(OC)nc3)cc2n1
InChIKey: BHFMPHXMPOIADT-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.43, ALogP 2.71, HBA 8, HBD 2, PSA 119.22, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(N4CCCC4)nc3)cc2n1
InChIKey: XMXREKQYAQTQSR-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.52, ALogP 3.3, HBA 8, HBD 2, PSA 113.23, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(Cl)cn3)cc(-c3cccnc3)cc2n1
InChIKey: LXKRVXJCHWCIQA-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.84, ALogP 3.65, HBA 6, HBD 2, PSA 97.1, QED 0.55
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2C(F)(F)F)n1
InChIKey: RUBIIBKQQMGNHO-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.39, ALogP 2.14, HBA 6, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NKBQZUQMWOWSFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.34, ALogP 6.6, HBA 4, HBD 0, PSA 35.64, QED 0.38
Compound (SMILES): CCC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: AHHCJBNTWAHDNY-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.41, ALogP 3.51, HBA 6, HBD 1, PSA 85.07, QED 0.6
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC)c(=O)c3)cc2n1
InChIKey: QGUJQBAWWLBPDZ-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.47, ALogP 3.09, HBA 7, HBD 2, PSA 106.21, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc[nH]n3)cn2)o1)C1CCCCC1
InChIKey: ZACZGYFEWPTMFL-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.5, ALogP 3.07, HBA 6, HBD 3, PSA 122.14, QED 0.5
Compound (SMILES): Cc1c(-c2cn(C3CCCCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DTBAXFXZDCEJJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.85, ALogP 8.18, HBA 4, HBD 0, PSA 35.64, QED 0.29
Compound (SMILES): Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)NC4CC4)cn23)nc1
InChIKey: WKJAKTPELBFZGV-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.43, ALogP 3.45, HBA 6, HBD 2, PSA 97.1, QED 0.56
Compound (SMILES): CCCCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: DGQOFSPXJPBFKY-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.47, ALogP 4.08, HBA 6, HBD 2, PSA 97.1, QED 0.47
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(F)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: ZYFPATDFWJXJGF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human Gal4-fused FXR expressed in human HEK293 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.43, ALogP 3.75, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1c(-c2cn(C3CCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLCNCVBBXLTIHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457.79, ALogP 7.4, HBA 4, HBD 0, PSA 35.64, QED 0.32
Compound (SMILES): Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JUPJTDKQLVRRDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat brain CB1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 445.78, ALogP 7.25, HBA 4, HBD 0, PSA 35.64, QED 0.33
Compound (SMILES): Cc1c(-c2cn(C(C)(C)c3ccccc3)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UENAMXBDXIFSQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 487.43, ALogP 7.8, HBA 4, HBD 0, PSA 35.64, QED 0.25
Compound (SMILES): Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)N(C)C(F)(F)F)cn23)nc1
InChIKey: XGQBLIMXEPFIQW-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.39, ALogP 4.15, HBA 6, HBD 1, PSA 88.31, QED 0.5
Compound (SMILES): CCCn1ccc(-c2cc(-c3ncc(C)cn3)n3cc(NC(=O)NCC)nc3c2)cc1=O
InChIKey: GYWZWAMVOFEQQF-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.5, ALogP 3.48, HBA 7, HBD 2, PSA 106.21, QED 0.49
Compound (SMILES): Cc1c(-c2cn(C3CC3)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FDHQWYGWTUHXMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.32, ALogP 6.35, HBA 4, HBD 0, PSA 35.64, QED 0.39
Compound (SMILES): Cc1c(-c2cn(-c3ccccc3)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SKUJRFWLYROKKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 445.35, ALogP 7.01, HBA 4, HBD 0, PSA 35.64, QED 0.3
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(S(C)(=O)=O)cn3)cc(-c3cccnc3)cc2n1
InChIKey: DXKASNXPOCRCMH-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.49, ALogP 2.4, HBA 8, HBD 2, PSA 131.24, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C(C)C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: PWXQYTWWLZHTSG-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 401.47, ALogP 4.12, HBA 6, HBD 2, PSA 97.1, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCOC)c(=O)c3)cc2n1
InChIKey: XRJJMGUVFQTPKV-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 447.5, ALogP 2.72, HBA 8, HBD 2, PSA 115.44, QED 0.45
Compound (SMILES): Cc1c(-c2ncc(C(C)C)[nH]2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CXHJLAXQIAEUGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.78, ALogP 7.32, HBA 3, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3ccc(C)nc3)cc2n1
InChIKey: KJDNVMISTFWXEK-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.42, ALogP 3.3, HBA 6, HBD 2, PSA 97.1, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccc(C)nc3)cc2n1
InChIKey: PVKBVEDKZQIBPE-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.45, ALogP 3.61, HBA 6, HBD 2, PSA 97.1, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC(=O)O)c(=O)c3)cc2n1
InChIKey: HEIWWNZDLYGFJT-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 447.46, ALogP 2.15, HBA 8, HBD 3, PSA 143.51, QED 0.41
Compound (SMILES): Cc1c(-c2cnc(C(C)C)[nH]2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KRAINGXZINNBKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 445.78, ALogP 7.32, HBA 3, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nccc(C(=O)OC)n3)cc(-c3cccnc3)cc2n1
InChIKey: LPYHBQXASYFYSZ-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.43, ALogP 2.78, HBA 8, HBD 2, PSA 123.4, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCF)c(=O)c3)cc2n1
InChIKey: RCDQRGVAJLELSV-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.46, ALogP 3.04, HBA 7, HBD 2, PSA 106.21, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cccnc3)cc2n1
InChIKey: CXWZHSNLXAJYMQ-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.39, ALogP 2.99, HBA 6, HBD 2, PSA 97.1, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nccc(C4CC4)n3)cc(-c3cccnc3)cc2n1
InChIKey: DDRLPPPZBQXPOO-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.46, ALogP 3.87, HBA 6, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccc(OC)nc3)cc2n1
InChIKey: FQOKIWGLCSLEEB-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 403.45, ALogP 3.31, HBA 7, HBD 2, PSA 106.33, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1
InChIKey: RHKFSMZQNMYMGA-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.42, ALogP 3.3, HBA 6, HBD 2, PSA 97.1, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cn2c(-c3nc(C)cc(C)n3)cc(-c3cccnc3)cc2n1
InChIKey: GOCPACVRZTWJMW-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 387.45, ALogP 3.61, HBA 6, HBD 2, PSA 97.1, QED 0.56
Compound (SMILES): CCOC(=O)Nc1cn2c(-c3nccc(C)n3)cc(-c3cnc(N(C)C)nc3)cc2n1
InChIKey: RIPLRMVSSHSJMY-UHFFFAOYSA-N
Target: ParE (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q7X1P7
Assay: Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.46, ALogP 3.19, HBA 9, HBD 1, PSA 110.43, QED 0.53
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3ccccc23)cc1
InChIKey: WXMGPLMLQJARMG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 278.23, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): c1ccc(-c2ccc(Nc3noc4ccccc34)cc2)cc1
InChIKey: BKHHQJRHPIBTJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 286.33, ALogP 5.24, HBA 3, HBD 1, PSA 38.06, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(-c4ccc5[nH]ccc5c4)cccc23)cc1
InChIKey: LQDVKGMXBYIUOZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.37, ALogP 6.74, HBA 3, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)nccc23)cc1
InChIKey: KFVHNNOZNKAWOT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.22, ALogP 5, HBA 4, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CC2(CCCCC2)OO1
InChIKey: NFWQSVLWPXHOHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 371.4, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(CCNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: UNGALHHMDYBABX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.56, ALogP 4.9, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4cccc5cnccc45)ccc23)cc1
InChIKey: YHOGLWOZNXUYKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.38, ALogP 6.81, HBA 4, HBD 1, PSA 50.95, QED 0.36
Compound (SMILES): C[C@@H]1CNCCN1c1cc(=O)n(C)c(COc2ccccc2C(F)(F)F)n1
InChIKey: XIFVRPRCVBESLU-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor transfected in CHO K1 cells assessed as calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 2.18, HBA 6, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: UBCWZOKKGDETJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.41, ALogP 4.11, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
InChIKey: QDHOZPCLAACLAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4ccc5[nH]ccc5c4)ccc23)cc1
InChIKey: IFPPNHNWRMFTHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.37, ALogP 6.74, HBA 3, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(=O)O)cc2)CC2(CCCCC2)OO1
InChIKey: PVSATFACFVIGLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.41, ALogP 3.2, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): c1ccc2c(Nc3noc4ccccc34)cccc2c1
InChIKey: SOIDHQDYGYBXPJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 260.3, ALogP 4.72, HBA 3, HBD 1, PSA 38.06, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)nc1
InChIKey: ILKNXILFHRYMRZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 5, HBA 4, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: QIMHTADQASRTKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1
InChIKey: XHQRQWJOOLSDNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.59, ALogP 5.15, HBA 5, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC3)CC2(CCCCC2)OO1
InChIKey: ZFHIOYANRKWHPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.44, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)cn1
InChIKey: OXUXUEMXAYHJBG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.22, ALogP 5, HBA 4, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): CC1(CC(=O)NCc2cccc(Cl)c2)CC2(CCCCC2)OO1
InChIKey: CVYPJFLZLTYYGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.85, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: LBMSLUDBQYSBBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.44, ALogP 3.29, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)cc1
InChIKey: RPRBCFLRKRZGKQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.23, ALogP 5.61, HBA 3, HBD 1, PSA 38.06, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3cc(-c4cccc(C(F)(F)F)c4)ccc23)cc1
InChIKey: RYQIHOBVVIXKHC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.33, ALogP 7.28, HBA 3, HBD 1, PSA 38.06, QED 0.35
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCCO3)CC2(CCCCC2)OO1
InChIKey: LZGLHOVCHAQTAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.44, ALogP 3.28, HBA 5, HBD 1, PSA 66.02, QED 0.83
Compound (SMILES): CC1(CC(=O)NCc2cccc(Br)c2)CC2(CCCCC2)OO1
InChIKey: GCBIADPPDPBDLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.3, ALogP 4.27, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N)CC2(CCCCC2)OO1
InChIKey: YPYOVOMTRUTQLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.42, ALogP 3.09, HBA 4, HBD 2, PSA 73.58, QED 0.66
Compound (SMILES): CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: BJXGGWYWXKQKIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.47, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC=CO3)CC2(CCCCC2)OO1
InChIKey: SSCCINNDXPYQQI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.45, ALogP 3.79, HBA 5, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): CC1(CC(=O)NCc2ccccn2)CC2(CCCCC2)OO1
InChIKey: QWQVLGPEHGKMST-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CC1(CC(=O)NCc2ccncc2)CC2(CCCCC2)OO1
InChIKey: IKKXEAGTIWLWTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIKey: VDSWNDJVCZWANS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.36, ALogP 2.75, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CCCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIKey: NYDVTBHNZHBCKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.38, ALogP 3.14, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(C)(C)C)cc2)CC2(CCCCC2)OO1
InChIKey: HMUIATLYRCNFSD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccc([N+](=O)[O-])cc2)CC2(CCCCC2)OO1
InChIKey: SUYWBFYEHQMEKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 3.41, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): Fc1ccccc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)noc2c1
InChIKey: CQIMDHAAOYJTDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.32, ALogP 6.4, HBA 3, HBD 1, PSA 38.06, QED 0.42