lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: KNVWWTNESKSOBA-NEPJUHHUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 315.2, ALogP 3.22, HBA 2, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: NQABHMIQSRWDFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 585.77, ALogP 4.91, HBA 7, HBD 0, PSA 115.31, QED 0.29
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: SZSJRKLPTIBKNS-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 456.54, ALogP 2.04, HBA 7, HBD 6, PSA 145.94, QED 0.3
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=N)N)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: KRTHJCYGNSJFOY-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.58, ALogP 1.57, HBA 7, HBD 8, PSA 181.82, QED 0.1
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.[Cl-]
InChIKey: JPJAGNMTMUEYOK-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 556.68, ALogP 1.91, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: TURYLHZSPSMWRS-OLZOCXBDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.23, ALogP 3.48, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COP(=O)(OC)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: MBNWGNWRHMXPDV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 615.71, ALogP 6.35, HBA 8, HBD 0, PSA 116.7, QED 0.19
Compound (SMILES): O=C(Nc1cc(F)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O
InChIKey: JPKWEFXFTCHDLC-NWDGAFQWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.73, ALogP 3.31, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: SFCDAKWBZXPGLA-CABCVRRESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.28, ALogP 4.26, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: LGSJDCJXTBKTQK-NEPJUHHUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.18, ALogP 3, HBA 2, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CC(C)(O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: YJWCQZYAZNXTHY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 583.75, ALogP 5.76, HBA 6, HBD 1, PSA 101.4, QED 0.28
Compound (SMILES): CC(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: ANSXOWFFAFVDLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 549.71, ALogP 5.5, HBA 6, HBD 0, PSA 98.24, QED 0.29
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(C(=O)c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: DMPOYNQUJADULP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 629.78, ALogP 6.93, HBA 6, HBD 0, PSA 98.24, QED 0.16
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(C(=O)c3cccnc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: AUOKKBJDDQDYTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.77, ALogP 6.19, HBA 7, HBD 0, PSA 111.13, QED 0.18
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: WQULMASHBWSKLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 603.76, ALogP 4.99, HBA 7, HBD 0, PSA 115.31, QED 0.28
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)C(O)(C3CC3)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: BPCBVEZGCYQKMS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 635.82, ALogP 6.54, HBA 6, HBD 1, PSA 101.4, QED 0.21
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: ALYHHAAECIOHDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 629.8, ALogP 5.53, HBA 7, HBD 0, PSA 115.31, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1CCCC[C@H]1C(=O)O
InChIKey: CMLOGIAOLIBOQF-NWDGAFQWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.29, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: WOSZIGPPVCFSFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 591.8, ALogP 6.53, HBA 6, HBD 0, PSA 98.24, QED 0.23
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O
InChIKey: VSMUYYFJVFSVCA-NWDGAFQWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 316.18, ALogP 3.82, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)NCC1CC1
InChIKey: VPDWLTLORANIAR-CVEARBPZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.29, ALogP 4.26, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC(C)(O)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: CQKMCWALCBFISY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 593.77, ALogP 5.25, HBA 7, HBD 1, PSA 118.47, QED 0.28
Compound (SMILES): CN(Cc1nc2ccccc2n1CCCN)C1CCCc2cccnc21
InChIKey: UPBCAKKETXMWBJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of human CXCR4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 349.48, ALogP 3.29, HBA 5, HBD 1, PSA 59.97, QED 0.74
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-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 578.69, ALogP 1.95, HBA 9, HBD 7, PSA 186.32, QED 0.09
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: YSZUTBIMVUGGGW-TXEJJXNPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.17, ALogP 3.67, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: SQRKOAHICBTYND-ZANVPECISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.18, ALogP 4.26, HBA 2, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): CC(C)(c1cc(-c2cccc(CC(CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: HKASZTPKFUJMFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 537.7, ALogP 4.9, HBA 6, HBD 1, PSA 101.4, QED 0.34
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1c1nnn[nH]1
InChIKey: FJGGFYUBHLIODW-NEPJUHHUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Allosteric modulator activity at human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as effect on calcium flux
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.21, ALogP 3.42, HBA 4, HBD 2, PSA 83.56, QED 0.9
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)CN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: XVOLBAKPDHMKHO-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 = 1.2 nM (pChEMBL 8.920000076293945)
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-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 = 9 nM (pChEMBL 8.050000190734863)
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 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 > 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 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 > 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.5, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Clc1ccc(CN2CCC(N3CCN(c4ncc(CNCc5ccc(Cl)c(Cl)c5)cc4Cl)CC3)CC2)cc1
InChIKey: HWXBHDJUVCXZCH-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 593.43, ALogP 6.77, HBA 5, HBD 1, PSA 34.64, QED 0.31
Compound (SMILES): CC(C)CCn1nc2c(cc1=O)CCNCC2
InChIKey: PLXLHFSJSTWGRG-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 235.33, ALogP 0.98, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c(Cl)c1
InChIKey: VKQDVVFNDNSOHJ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 534.1, ALogP 4.33, HBA 6, HBD 1, PSA 60.94, QED 0.41
Compound (SMILES): O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: CVNHNOAFFQHDMM-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 568.55, ALogP 4.98, HBA 6, HBD 1, PSA 60.94, QED 0.37
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: Antagonist activity at human CXCR3
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 462.43, ALogP 3.53, HBA 5, HBD 1, PSA 51.71, QED 0.74
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)Cc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: DFVORCVGALOMLM-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 607.46, ALogP 7.11, HBA 5, HBD 0, PSA 25.85, QED 0.27
Compound (SMILES): N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5)cc4Cl)CC3)CC2)cc1
InChIKey: FEYBOBAELIEEPL-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 547.08, ALogP 4.46, HBA 6, HBD 1, PSA 75.5, QED 0.47
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)CCNCC2
InChIKey: ZRDIIBAKWCLJAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
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 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 = 33 nM (pChEMBL 7.480000019073486)
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 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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 289.77, ALogP 1.63, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1nnc2c3c(nc(Cc4ccccc4)n12)CCNCC3
InChIKey: BNWRHXNSEMHGSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O46635
Assay: Agonist activity at 5-HT2A receptor in dog bladder strip
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
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)cc1CN1CCOCC1
InChIKey: KHXJDDCNFHQWOM-DHGPAQJLSA-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 = 1100 nM (pChEMBL 5.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.47, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: UMFHHXDLQZXPTI-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.51, ALogP 4.7, HBA 5, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(Cl)cc1)CCNCC2
InChIKey: LWPSLEWEHKQGCG-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 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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.46, ALogP 3.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): N#Cc1cccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)c1
InChIKey: LVVBVRIOZJNFCS-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 559.11, ALogP 4.2, HBA 7, HBD 1, PSA 84.73, QED 0.39
Compound (SMILES): O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1
InChIKey: LHAVUQPAFIVICV-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 613, ALogP 5.09, HBA 6, HBD 1, PSA 60.94, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: SDBKADIGSPMMAF-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.52, ALogP 5.11, HBA 5, HBD 1, PSA 51.71, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: RGIULWBHYMMYLJ-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 552.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.71, QED 0.42
Compound (SMILES): O=C(NCc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: MZRRETNYTZMNMR-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 607.41, ALogP 6.41, HBA 5, HBD 1, PSA 51.71, QED 0.34
Compound (SMILES): O=C(CBr)CC(Cc1ccccc1)C(=O)O
InChIKey: RHPUFCREMWHRIP-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 285.14, ALogP 2.28, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): N#Cc1ccc(Cn2nc3c(cc2=O)CCNCC3)cc1
InChIKey: AIPWHVDDZUPBMQ-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 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 280.33, ALogP 0.85, HBA 5, HBD 1, PSA 70.71, QED 0.89
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(C(F)(F)F)cc1)CCNCC2
InChIKey: FPEAGSCDLAMAGS-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 = 125 nM (pChEMBL 6.900000095367432)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 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 = 48 nM (pChEMBL 7.320000171661377)
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 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 = 107 nM (pChEMBL 6.96999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.5, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4)CC3)CC2)c(Cl)c1
InChIKey: ULSKMUIVQZPBAT-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.09, ALogP 4.47, HBA 6, HBD 1, PSA 60.94, QED 0.4
Compound (SMILES): O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)CC2)c(Cl)c1
InChIKey: JJRADQKVVICSCX-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 602.1, ALogP 5.35, HBA 6, HBD 1, PSA 60.94, QED 0.33
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: JSGFOPNBVQAGAL-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 606.43, ALogP 7.02, HBA 4, HBD 1, PSA 38.82, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1N1CCOCC1
InChIKey: WTPYCCSLBGPSOQ-BVWPGQGPSA-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 = 9000 nM (pChEMBL 5.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.57, ALogP 3.73, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=C(O)C(CC(=O)C(F)(F)F)Cc1ccccc1
InChIKey: YFBZRNCKPGDTBO-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.21, ALogP 2.45, HBA 2, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(C3CC3)cc1)CCNCC2
InChIKey: VLISVMDMYXDRIM-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 = 26 nM (pChEMBL 7.579999923706055)
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 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 0.91, HBA 3, HBD 2, PSA 49.82, QED 0.82
Compound (SMILES): COc1cccc(CNC(=O)c2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5)CC4)CC3)c(Cl)c2)c1
InChIKey: JUMRVKLXUFVLMR-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 568.55, ALogP 5.11, HBA 6, HBD 1, PSA 60.94, QED 0.41
Compound (SMILES): CCSc1nnc(-c2ccncc2)o1
InChIKey: PGYGBBSAPUEERV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 207.26, ALogP 2.24, HBA 5, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)O)C[N+](=O)[O-]
InChIKey: GEQIKNXZXMJCDZ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 251.24, ALogP 1.17, HBA 4, HBD 1, PSA 97.51, QED 0.58
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)O)C[N+](=O)[O-]
InChIKey: GEQIKNXZXMJCDZ-SNVBAGLBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.24, ALogP 1.17, HBA 4, HBD 1, PSA 97.51, QED 0.58
Compound (SMILES): O=c1c2c([nH]n1Cc1ccccc1)CCNCC2
InChIKey: HPTRPGKTBJNXBW-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 > 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 193.24, ALogP 0.34, HBA 6, HBD 2, PSA 69.62, QED 0.51
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCN(c3ncc(C(=O)NCCOc4ccccc4)cc3Cl)CC2)CC1
InChIKey: JHSLOUSGRWGTJU-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.11, ALogP 4.2, HBA 7, HBD 1, PSA 84.73, QED 0.39
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIKey: MFYIKGXKHNXDKH-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 573.1, ALogP 3.84, HBA 7, HBD 1, PSA 101.8, QED 0.41
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: Antagonist activity at human CXCR3
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 607.41, ALogP 6.41, HBA 5, HBD 1, PSA 51.71, QED 0.34
Compound (SMILES): O=C(C[C@H](Cc1ccccc1)C(=O)O)C[N+](=O)[O-]
InChIKey: GEQIKNXZXMJCDZ-JTQLQIEISA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of Carboxypeptidase A assessed as amount of Cl-CPL consumed by UV spectrometer
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.24, ALogP 1.17, HBA 4, HBD 1, PSA 97.51, QED 0.58
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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 = 3400 nM (pChEMBL 5.46999979019165)
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 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 = 2930 nM (pChEMBL 5.53000020980835)
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: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.35, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: LWUVOPFFGHOXHU-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 607.41, ALogP 6.66, HBA 5, HBD 1, PSA 51.71, QED 0.33
Compound (SMILES): Cn1nc2c(cc1=O)CCNCC2
InChIKey: QVQKTCYTABLGTN-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 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 179.22, ALogP -0.53, HBA 4, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2C)cc1CN1CCOCC1
InChIKey: DJDCZALMEJMMLS-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 = 1600 nM (pChEMBL 5.800000190734863)
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: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
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]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 559.11, ALogP 4.2, HBA 7, HBD 1, PSA 84.73, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: YIYLAYRSJCHOLQ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.4, ALogP 7.13, HBA 5, HBD 2, PSA 63.74, QED 0.31
Compound (SMILES): c1ccc(Cn2ncc3c2CCNCC3)cc1
InChIKey: ZGIWZGNMDGBKKJ-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 > 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 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 = 176 nM (pChEMBL 6.75)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofrtilide from human ERG channel
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIKey: JSGXRSHSVKALPE-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.13, ALogP 4.34, HBA 7, HBD 1, PSA 70.17, QED 0.37
Compound (SMILES): CN(C)c1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIKey: ZQKRFHJGFSKBGW-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 577.17, ALogP 4.4, HBA 7, HBD 1, PSA 64.18, QED 0.36
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), 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 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: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
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: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.48, ALogP 2.76, HBA 8, HBD 2, PSA 113.23, QED 0.51
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(Cl)c2)CC(C)(C)c2cc(C#N)[nH]c21
InChIKey: ROKZTLMZUBCQTD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.89, ALogP 4.27, HBA 4, HBD 1, PSA 86.19, QED 0.76
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C1CCCCC1
InChIKey: SOSADZXKACRLDA-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.87, ALogP 4.02, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): Cn1c(N2CCNCC2)nc(CCc2cccc(Cl)c2)cc1=O
InChIKey: LNNKEXCLFYNLNL-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 calcium mobilisation by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.83, ALogP 1.63, HBA 5, HBD 1, PSA 50.16, QED 0.92
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), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
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: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.48, ALogP 2.76, HBA 8, HBD 2, PSA 113.23, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)o1)C1CCCCC1
InChIKey: JFDVHGPZDKQUGQ-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 499.57, ALogP 5.37, HBA 5, HBD 3, PSA 113.58, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc(C)c(C)o3)cc2)o1)C1CCCCC1
InChIKey: YFDWVURXYYMZFN-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 by FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.56, ALogP 4.83, HBA 5, HBD 3, PSA 113.58, QED 0.45
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2cccc(C(F)(F)F)n2)on1
InChIKey: COGOKAALKMEACZ-QZTJIDSGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.48, ALogP 5.83, HBA 4, HBD 1, PSA 68.02, QED 0.53