lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1[nH]nc2cc(Cl)ccc12
InChIKey: ZAYIMILTPHVDFG-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.01, ALogP 5.37, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: XMUPUYAWRNUGJZ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.59, ALogP 6.89, HBA 3, HBD 2, PSA 59.97, QED 0.24
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc3ccccc3c1)[C@]2(F)C(=O)O
InChIKey: BBDMJGONEUTSEP-HIGHGGLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration required to inhibit metabotropic glutamate receptor 2 activity of rat expressed in CHO cells
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.35, ALogP 1.95, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: ITIXNUZFXYCYOE-JABKGTPHSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZLXSMXRIMOZSHG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1.9 nM (pChEMBL 8.720999717712402)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: SUTQJRNQIINAFC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): O=C(c1ccc2c(n1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: GWRRKTDSIRYUDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 470.98, ALogP 2.68, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: YGHRPBJBMRFBDH-SSYAZFEXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 509.09, ALogP 3.56, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OCXWPKBDRNTJBZ-QUCCMNQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.56, ALogP 4.69, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1ccccc1
InChIKey: ITIXNUZFXYCYOE-UXRIAZJMSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCC3)cc2)c2ccccc2n1
InChIKey: KVMYRTIGLLQRFY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 0.8 nM (pChEMBL 9.097000122070312)
Descriptors: MW 468.58, ALogP 4.35, HBA 6, HBD 2, PSA 105.59, QED 0.38
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4cc(F)ccc4Br)CC3)CC2)c2ccc3c(c21)OCCO3
InChIKey: IPLPPMQLYXZJBR-GHKKRPSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 530.43, ALogP 5.62, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): CCC1CN=C(N)C1
InChIKey: YDJLYZDTIUKJQI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): CCCC1CN=C(N)C1
InChIKey: WSOMLXPJARKHAD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): CC(C)C1CN=C(N)C1
InChIKey: PUOKLNVZFQOPOS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 126.2, ALogP 1.02, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CCCC[C@@H](C)C(O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: TYFOVYYNQGNDKH-FSSWRSPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of cyclophilin A rotamase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1204.65
Compound (SMILES): C=C1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H](C(O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O
InChIKey: VDGDBIKLRILFJQ-XMYIMUAISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of cyclophilin A rotamase
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1200.62
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CSc2nccn2C)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: UNYPYMCGZVQRHF-CTNGQTDRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.67, ALogP 4.41, HBA 7, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NMOWMIYPBSOAOQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 592.62, ALogP 6.88, HBA 3, HBD 2, PSA 59.97, QED 0.22
Compound (SMILES): C[C@H](O[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccc2ccccc2c1
InChIKey: ZXUNQFXSGBYNQK-HHYUCLALSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 373.38, ALogP 2.51, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: PGTJOSSSBWAALE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 509.63, ALogP 3.53, HBA 7, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: PVWTVPDAGBLFIJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccs1)[C@]2(F)C(=O)O
InChIKey: IWFFLAJIGMLBFZ-OAEYFNCWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 315.32, ALogP 0.86, HBA 5, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(C2CCCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: NWGXAOKKVYGEMQ-SSYAZFEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 525.09, ALogP 3.57, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: YSNMVDVQOSTSDX-YCDPIYLCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCC3)cc2)c2ccccc2n1
InChIKey: MCBALNMZVCCHAP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 454.55, ALogP 3.96, HBA 6, HBD 2, PSA 105.59, QED 0.39
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4cc(F)ccc4F)CC3)CC2)c2ccc3c(c21)OCCO3
InChIKey: RGWUOURIEDATPN-GHKKRPSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.53, ALogP 5, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QDMJDGKLXWJUSU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCC(C)N1CCCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: YVZMPLJZOFEXTN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 48 nM (pChEMBL 7.318999767303467)
Descriptors: MW 539.7, ALogP 4.81, HBA 7, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: OCDJTTHHOWHLLD-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.57, ALogP 4.84, HBA 5, HBD 3, PSA 113.18, QED 0.42
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1
InChIKey: YEXGHTGVNJDCFJ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 502.49, ALogP 4.97, HBA 3, HBD 3, PSA 68.76, QED 0.39
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIKey: WDOKPGCUULCOLP-WYULLOFSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: AENHIDVKFOYIJJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 511.64, ALogP 3.89, HBA 7, HBD 2, PSA 108.83, QED 0.33
Compound (SMILES): COc1ccccc1CC1CCN([C@H]2CC[C@]3(CC2)OC(=O)c2c4c(ccc23)OCO4)CC1
InChIKey: OISJUQQAFJULQA-GHKKRPSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.55, ALogP 4.69, HBA 6, HBD 0, PSA 57.23, QED 0.63
Compound (SMILES): C=Cc1c(Br)c(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: BNIOVAWOIGCLML-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.04, ALogP 5.21, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): COc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: YLCLIYJGONIIST-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 354.13, ALogP 3.82, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1
InChIKey: WDOKPGCUULCOLP-LIUQAAIZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: NVVDQMVGALBDGE-KSWFMABOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to icilin stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.45, ALogP 3.26, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CNCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YCBSBKZAEBKTSY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1ccnn1C
InChIKey: FRTAXZIDJZYSIC-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 >= 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 406.53, ALogP 3.57, HBA 6, HBD 2, PSA 102.32, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1ccon1
InChIKey: ZCOBYZFLNLOUJT-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.48, ALogP 3.83, HBA 6, HBD 2, PSA 110.53, QED 0.58
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cccc3ccccc13)[C@]2(F)C(=O)O
InChIKey: BFWOLIYIVGMNHK-HIGHGGLBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 359.35, ALogP 1.95, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)C1Cc2ccccc2CN1
InChIKey: ZOGSKNWLMZTMHU-SSYAZFEXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 503.05, ALogP 3.43, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: LZIPRNCBZWUUBX-LIUQAAIZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C)C3)cc2)c2ccccc2n1
InChIKey: NGBXKQSVMZPDNE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): CCCCCN1CCC(CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YDTKUAMJIYPIGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 539.7, ALogP 4.67, HBA 7, HBD 2, PSA 108.83, QED 0.2
Compound (SMILES): CN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1
InChIKey: OPTTXIJYXTVYNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.02, ALogP 3.63, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(C)N1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(N)=O)sc2C1
InChIKey: CMOYEJVVBMGXBB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.12, ALogP 2.72, HBA 7, HBD 1, PSA 116.91, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)COC1)C(=O)C(=O)Nc1ccon1
InChIKey: JIDHXTOJAHUTED-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.4, ALogP 1.89, HBA 7, HBD 2, PSA 119.76, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)COC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: FFMSYJSOUSGUGH-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 3.3, HBA 6, HBD 3, PSA 122.41, QED 0.46
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4cc(F)ccc4Br)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: DATDUNSZEMGGEN-VLZXCDOPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.41, ALogP 5.58, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): CC1CCN=C1N
InChIKey: IIZNRRGQKIIKRY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CN=C(N)C1
InChIKey: IAGJRVCMUDBZSN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CCC(N)=N1
InChIKey: DDQFWSHGBVMBEM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 98.15, ALogP 0.53, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1-c1ccccc1
InChIKey: VUTBNZBZLZDGMS-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 440.54, ALogP 4.25, HBA 6, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ncccn3)CC2)cc1
InChIKey: DLSWARUAQKVVQG-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.56, ALogP 5.68, HBA 5, HBD 2, PSA 85.75, QED 0.28
Compound (SMILES): C[C@@H](O[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccc2ccccc2c1
InChIKey: ZXUNQFXSGBYNQK-ZJUFNADFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.38, ALogP 2.51, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIKey: BQJVYIFVMRAUDD-YCDPIYLCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RLQDDFZTFKMONF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): N=C(N)c1ccc(OCc2ccccc2COc2ccc(C(=N)N)cc2)cc1
InChIKey: DBQNFQRZGKINAU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(c2ccccc2)CC1)C1Cc2ccccc2CN1
InChIKey: HLDGGCOHIFITNC-SSYAZFEXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 519.05, ALogP 3.43, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: BEUAOGBHKDQGGZ-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.47, ALogP 3.17, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1
InChIKey: BQJVYIFVMRAUDD-ONFDZLJGSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.92, ALogP 3.6, HBA 5, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: GZPFSVVEOIXUBD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 539.7, ALogP 4.53, HBA 7, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)COC3)cc2)c2ccccc2n1
InChIKey: JTEXDSSTTHRJGK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.52, ALogP 2.81, HBA 7, HBD 2, PSA 114.82, QED 0.4
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1ccnn1C
InChIKey: KWMVFHGFXNTEQJ-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 392.5, ALogP 3.18, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCSc2nccn2C)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WDWQRVWWXNNMAD-IRLDBZIGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 514.69, ALogP 4.8, HBA 7, HBD 2, PSA 102.32, QED 0.28
Compound (SMILES): CN1CCN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CC1
InChIKey: ZKHGXKXTZSVJCE-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.52, ALogP 5.12, HBA 3, HBD 2, PSA 59.97, QED 0.41
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1O)[C@]2(F)C(=O)O
InChIKey: RQMATUGEOACXDC-PGTZHQSISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 219.17, ALogP -1.43, HBA 4, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CO[C@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O
InChIKey: DLCJNGFLKRARDD-QRDUTXOSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 233.19, ALogP -0.77, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-STXVGSIRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4cc(F)ccc4F)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: QDVCLALBZWXTJR-VLZXCDOPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.5, ALogP 4.96, HBA 5, HBD 0, PSA 48, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3C)cc2)c2ccccc2n1
InChIKey: OOVNTYFKKPGWIY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 497.62, ALogP 3.65, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1
InChIKey: HUNBFLZYPNPINY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): NC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CNCC2
InChIKey: JSEVGBVOCJPOML-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 520.04, ALogP 1.6, HBA 7, HBD 2, PSA 125.7, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KKUUREQXUQEOOC-CTNGQTDRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.59, ALogP 5.08, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: JEMUFIKIXHBQGB-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.5, ALogP 3.56, HBA 5, HBD 3, PSA 113.18, QED 0.53
Compound (SMILES): O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: YSNMVDVQOSTSDX-ONFDZLJGSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4C(F)(F)F)CC3)CC2)c2ccc3c(c21)OCCO3
InChIKey: MCJLOYYNBXRALH-GHKKRPSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 501.55, ALogP 5.74, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: HTTGXWWZNURROV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1.1 nM (pChEMBL 8.958999633789062)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): O=C(c1ccc2c(c1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: HJKKVCFQOJGBSR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.99, ALogP 3.29, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): CCN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(N)=O)sc2C1
InChIKey: HDYHIMRPELUCRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.09, ALogP 2.33, HBA 7, HBD 1, PSA 116.91, QED 0.52
Compound (SMILES): C[C@@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-LJQANCHMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIKey: LZIPRNCBZWUUBX-WYULLOFSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.47, ALogP 3.97, HBA 5, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCNC3)cc2)c2ccccc2n1
InChIKey: ZYBZWGUZKUJPEX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: QNVRWDPZVVAENF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): N[C@@]1(C(=O)O)[C@@H](OCc2ccc(Cl)c(Cl)c2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-AEHLDWDTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): COc1c(Br)c(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: DPCGKGDOPBWHDL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.03, ALogP 4.58, HBA 5, HBD 2, PSA 75.72, QED 0.62
Compound (SMILES): COc1ccccc1CC1CCN([C@H]2CC[C@]3(CC2)OC(=O)c2c4c(ccc23)OCCO4)CC1
InChIKey: UOARBSABQQAARC-XJTLEKEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 463.57, ALogP 4.73, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NWEMVUGYMZFTLT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 455.54, ALogP 2.38, HBA 7, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CC(=O)N1CCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: SGKYEMLYQFTLEW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 511.6, ALogP 3.17, HBA 7, HBD 2, PSA 125.9, QED 0.35
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4F)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: ATDDXGHDHWWWJY-VLZXCDOPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 437.51, ALogP 4.82, HBA 5, HBD 0, PSA 48, QED 0.64
Compound (SMILES): COc1cc2nc(O)c3c(c2cc1OC)CCC[C@@H]3N1CCC(Cc2cc(F)ccc2F)CC1
InChIKey: RTNIBKAKSMVQOQ-QHCPKHFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 468.54, ALogP 5.57, HBA 5, HBD 1, PSA 54.82, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C(C)C
InChIKey: MMOOHGBQILACBV-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.53, ALogP 3.84, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CCC[C@@H](O[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: DMWXAHQIYDWDOA-VHFIOLPJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 420.26, ALogP 3.44, HBA 4, HBD 3, PSA 109.85, QED 0.62
Compound (SMILES): Cc1ccc(C)c(N2CCN(/C(=N/c3ccc(C(=O)NCCc4ccc(Cl)cc4Cl)cc3)NC3CCCCC3)CC2)c1
InChIKey: SXXCKGCDPLMUHQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 606.64, ALogP 7.31, HBA 3, HBD 2, PSA 59.97, QED 0.22
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1OC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: TWSDSASWLWRVDC-UHHGALCXSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 340.46, ALogP 3.06, HBA 4, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): O=C(c1cc2c([nH]1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: JIPAZWNQCQAUPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 458.97, ALogP 2.61, HBA 4, HBD 2, PSA 85.51, QED 0.63
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: QPYCOBUGIVWEDU-QFIPXVFZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of (S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide processing by 7-amino-4-methylcoumarin release based FLIPR
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 479.53, ALogP 3.64, HBA 6, HBD 3, PSA 126.74, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YBAFPPBBTCNFMR-AEFFLSMTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 390.52, ALogP 4.15, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)CC)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: PORJGUPVXOCUGW-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 352.44, ALogP 2.64, HBA 5, HBD 3, PSA 113.18, QED 0.56
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC(c1ccccc1)c1ccccc1)[C@]2(F)C(=O)O
InChIKey: JDGNIRIWWBLMNA-NROPHMHMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 385.39, ALogP 2.39, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1OC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: TWSDSASWLWRVDC-SLQLHLDPSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.46, ALogP 3.06, HBA 4, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CCC1CC(C)C(N)=N1
InChIKey: WPWKHPKZOKESJR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1CC(N)=NC1C
InChIKey: HLFGYTAETWRDBS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCC1N=C(N)CC1C
InChIKey: APKCAWUHKKJFRX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CCCC1N=C(N)CC1C
InChIKey: TYAICJLSMGBRPT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1CC1CC1
InChIKey: WSMITVISEXCUHD-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.54, ALogP 3.67, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)oc2C1
InChIKey: NUYMMHIDPMTBRI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.98, ALogP 3.22, HBA 5, HBD 0, PSA 74.07, QED 0.58
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1cccc(Cl)c1
InChIKey: HDPYKJMZSJWSDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OQFOSVZSOLGQSX-MJGOQNOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 402.54, ALogP 4.3, HBA 4, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)[C@]2(F)C(=O)O
InChIKey: ONHKZEJWXGDKCP-NROPHMHMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.37, ALogP 2.66, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CCCCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: IGCXXFVEWDCCKV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): N=C1CCC2CCCN12
InChIKey: IGTGCXXJCCYMRS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 124.19, ALogP 1.22, HBA 1, HBD 1, PSA 27.09, QED 0.52
Compound (SMILES): N=C1CCC2CCCCN12
InChIKey: VNJHIPCVZNOPEN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 138.21, ALogP 1.61, HBA 1, HBD 1, PSA 27.09, QED 0.54
Compound (SMILES): NC1=NCC2CCCC12
InChIKey: QRVPYEUERURUGX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 124.19, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1CCC(C)(C)C
InChIKey: CCDONONGVIHPSC-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 448.61, ALogP 4.69, HBA 6, HBD 2, PSA 102.32, QED 0.45