lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1
InChIKey: GYACOLYBSPXRNP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 490.05, ALogP 3.69, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: KCWUMRBDUUZPAL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 484.57, ALogP 3.59, HBA 7, HBD 2, PSA 114.82, QED 0.37
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCN(Cc4ccccc4I)CC3)CC2)c2ccc3c(c21)OCCO3
InChIKey: SXCGDIMFBDIGBX-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 560.43, ALogP 4.19, HBA 6, HBD 0, PSA 51.24, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCNCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VTKKCTKODCNOOX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): NC1=NC(c2ccccc2)CS1
InChIKey: VMXKVUZBDSURAV-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 178.26, ALogP 1.79, HBA 3, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): N=C1SCC2CCCN12
InChIKey: OZJMNUREDLPRDT-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 142.23, ALogP 1.13, HBA 2, HBD 1, PSA 27.09, QED 0.55
Compound (SMILES): COc1ccc(F)c(CC2CCN([C@H]3CC[C@]4(CC3)OC(=O)c3c5c(ccc34)OCCO5)CC2)c1
InChIKey: IQKZRRCOYZUDHR-JWZXCJSOSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.56, ALogP 4.87, HBA 6, HBD 0, PSA 57.23, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1
InChIKey: TUZYRFJHUHCUNQ-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 2.91, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4Br)CC3)CC2)c2ccc3c(c21)OCCO3
InChIKey: ZDQVHGDVBPJBHO-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.44, ALogP 5.48, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): N=C1SCC2CCCCN12
InChIKey: SNACQVKQOYWYPP-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 156.25, ALogP 1.52, HBA 2, HBD 1, PSA 27.09, QED 0.58
Compound (SMILES): C[C@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-IBGZPJMESA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): N[C@@]1(C(=O)O)[C@@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: OMVRQJQIICFOPM-QBAQHBBDSA-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 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.28, ALogP 3.69, HBA 4, HBD 3, PSA 109.85, QED 0.61
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4cc(Cl)ccc4Cl)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: MKJOWPLWWCIIJW-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.41, ALogP 5.99, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: IFZNBBFLMYGGPO-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 < 11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3CC(C)C)cc2)c2ccccc2n1
InChIKey: JCNKARFKCMFPMK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: AGOKKKZYRGJHBT-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 378.47, ALogP 2.79, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CC[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: DQUWONNIKAVHTA-WZJDNFATSA-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 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.24, ALogP 3.05, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4Cl)CC3)CC2)c2ccc3c(c21)OCCO3
InChIKey: AKBIOWOGSRZVSY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 467.99, ALogP 5.37, HBA 5, HBD 0, PSA 48, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1CC
InChIKey: SFPCETUGAACAIC-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.5, ALogP 3.28, HBA 6, HBD 2, PSA 102.32, QED 0.56
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1
InChIKey: COAWHBXFKIKJNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 485.01, ALogP 3.02, HBA 5, HBD 0, PSA 73.82, QED 0.57
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-FUSQRTACSA-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 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.26, ALogP 3.44, HBA 4, HBD 3, PSA 109.85, QED 0.62
Compound (SMILES): Fc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: QGCLLGADZQJZJJ-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: MMAYTCMMKJYIAM-RUGRQLENSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.48, ALogP 3.26, HBA 4, HBD 1, PSA 54.56, QED 0.85
Compound (SMILES): NC1=NCC(c2ccccc2)C1
InChIKey: YFYOQDRJFPFZEO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 160.22, ALogP 1.53, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CC1CN=C(N)C1C
InChIKey: YVPMIGCVKYQACC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 112.18, ALogP 0.63, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCC1CN=C(N)C1C
InChIKey: BIWSZTWZJHYWGX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 126.2, ALogP 1.02, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): C/C=C/C[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: PMATZTZNYRCHOR-OYFYQLEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of cyclophilin A rotamase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1202.63
Compound (SMILES): C/C=C/C[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](CC)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: IPDSMZFDGQKXHO-PIPXXAPASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of cyclophilin A rotamase
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1188.61
Compound (SMILES): C/C=C/C[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@](C)(C(C)O)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: ZOKPRYHEWRFNKG-HUNFVPNUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of cyclophilin A rotamase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1218.63
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1CC(C)C
InChIKey: IYDSGMFJOWTCNP-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.55, ALogP 3.91, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CN1CCc2[nH]c(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1
InChIKey: AQKVWRPVCFLVSP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473, ALogP 2.96, HBA 4, HBD 1, PSA 76.72, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)CC)C(=O)C(=O)Nc1ccnn1C
InChIKey: PCYJVFFBAYHRIP-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.46, ALogP 2.65, HBA 6, HBD 2, PSA 102.32, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)CC)C(=O)C(=O)Nc1ccon1
InChIKey: ORJCVUNJIANMGE-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.42, ALogP 2.9, HBA 6, HBD 2, PSA 110.53, QED 0.63
Compound (SMILES): C#CN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: VACPECYZKUSTIV-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 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CCC1CC(N)=NC1C
InChIKey: NMCNOZCNKVOIET-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CCCC1CC(N)=NC1C
InChIKey: KBOKLILFNBAIHC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CCCC1CC(N)=NC1CC
InChIKey: ZRHQCTSUMZLGON-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 154.26, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1Cc1ccccc1
InChIKey: ZQVHOVZOPYZPRP-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 454.57, ALogP 4.3, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): O=C(c1cc2c(s1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: HXVJPQLFQYUTDS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 476.02, ALogP 3.35, HBA 5, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@]2(F)C(=O)O
InChIKey: OMVRQJQIICFOPM-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 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 454.28, ALogP 3.69, HBA 4, HBD 3, PSA 109.85, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: GQEXSMDDEGSZJA-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 nM (pChEMBL 8.699000358581543)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCN(Cc4ccccc4I)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: CCHHLBQBHAVHHW-HMRCJKRNSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 546.41, ALogP 4.15, HBA 6, HBD 0, PSA 51.24, QED 0.43
Compound (SMILES): NC1=NCC2CCCCC12
InChIKey: VVYRMIBCBFMCJN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 138.21, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): NC1=NCCS1
InChIKey: REGFWZVTTFGQOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 102.16, ALogP 0.05, HBA 3, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CN=C(N)S1
InChIKey: IKFLLHVVKJTHAH-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 116.19, ALogP 0.44, HBA 3, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-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 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: IMNMXRIDDYENFD-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: LPCGHHLAMWHRLH-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 364.45, ALogP 2.78, HBA 5, HBD 3, PSA 113.18, QED 0.55
Compound (SMILES): COc1ccc(F)c(CC2CCN([C@H]3CC[C@]4(CC3)OC(=O)c3c5c(ccc34)OCO5)CC2)c1
InChIKey: DASXDEBYTZIVBV-JKCYLYBBSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.54, ALogP 4.83, HBA 6, HBD 0, PSA 57.23, QED 0.6
Compound (SMILES): CCC(C)N1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDBJJTDYSZNDQT-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 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: UXWAVVXCMUJGHD-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 482.6, ALogP 4.74, HBA 6, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): CCCCC1CSC(N)=N1
InChIKey: LRIFCAXPRJKRBE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 158.27, ALogP 1.61, HBA 3, HBD 1, PSA 38.38, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C
InChIKey: HAGIEVUAKJPHTP-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.47, ALogP 2.79, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCC1
InChIKey: PWSSDWTVCDGZNF-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 418.54, ALogP 3.98, HBA 6, HBD 2, PSA 102.32, QED 0.53
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4Br)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: XLMUYICZZQBKDT-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.42, ALogP 5.44, HBA 5, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1ccc(Br)c(CC2CCN([C@H]3CC[C@]4(CC3)OC(=O)c3c5c(ccc34)OCO5)CC2)c1
InChIKey: FJRFQSOAUQEHMW-JKCYLYBBSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 528.44, ALogP 5.45, HBA 6, HBD 0, PSA 57.23, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UJCQVXJYOKSWGB-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 = 6.5 nM (pChEMBL 8.1899995803833)
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)CCCN3C)cc2)c2ccccc2n1
InChIKey: VMEQJHZAHNCRQC-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 483.59, ALogP 3.26, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): CN1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)nc2C1
InChIKey: LXAHLEBJCBYWKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.04, ALogP 3.08, HBA 6, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): CC[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: DQUWONNIKAVHTA-UVUDQEGWSA-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 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 406.24, ALogP 3.05, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4Cl)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: YGPACKIZBWAMPG-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.97, ALogP 5.33, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): Oc1nc2cc3c(cc2c2c1[C@@H](N1CCN(Cc4ccccc4I)CC1)CCC2)OCO3
InChIKey: ZOCWJZPBGDXIES-NRFANRHFSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.41, ALogP 4.47, HBA 6, HBD 1, PSA 58.06, QED 0.49
Compound (SMILES): NC1=NC2CCCC2C1
InChIKey: BJTCDQQHCOHHOO-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 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): CN(C)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)on1
InChIKey: PIDZBLMULRBORV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 328.8, ALogP 4.56, HBA 4, HBD 0, PSA 38.5, QED 0.64
Compound (SMILES): c1ccc(-c2cc(-c3ccc(OCN4CCCCC4)cc3)no2)cc1
InChIKey: XKYKFIXDDJWGIB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.42, ALogP 4.83, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: QCMWMXIGXXDEEI-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 298.36, ALogP 3.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CCCc1c(CCN(C)C)c2cc(OC)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: DDBMUIPBESGQDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 400.54, ALogP 3.94, HBA 5, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): CN(C)COc1ccc(-c2cc(-c3ccccc3)on2)cc1
InChIKey: ODWOKAGKGHQHOI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 294.35, ALogP 3.91, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): NC(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: HXWAIGPPSSSOED-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.62, ALogP 3.55, HBA 3, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: PUUFQSCAAHBUHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4cccnc4)c4c3CNC4=O)cc2)c1
InChIKey: WJRNKVIXFNDUOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.52, ALogP 5.2, HBA 4, HBD 4, PSA 112.22, QED 0.32
Compound (SMILES): NC(=O)c1cn(S(=O)(=O)c2ccsc2C(=O)O)c2ccccc12
InChIKey: TYELHDGFXXKGIN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.38, ALogP 1.74, HBA 6, HBD 2, PSA 119.46, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(F)c2)c1
InChIKey: NYCPRYBQAIILPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.4, ALogP 4.69, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2
InChIKey: GULMNVJVAFUDLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.49, ALogP 4.57, HBA 4, HBD 3, PSA 88.69, QED 0.48
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3ccsc3C(=O)O)c2c1
InChIKey: BOSKXJCOXGHXOJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.38, ALogP 2.65, HBA 6, HBD 1, PSA 85.6, QED 0.79
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2C2(CCCCC2)N1
InChIKey: QMGLOEHJPPALBE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 285.17, ALogP 4.29, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: FBAOKNXTXGWCMO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 315.35, ALogP 2.88, HBA 4, HBD 1, PSA 76.37, QED 0.81
Compound (SMILES): O=C(O)c1cc(N2C(=O)/C(=C/c3ccccc3)SC2=S)ccc1O
InChIKey: ALOWOXQYWBKLAG-ZSOIEALJSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): COc1cccc2ccn(S(=O)(=O)c3ccsc3C(=O)O)c12
InChIKey: BLXSURAEHBVKIS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.38, ALogP 2.65, HBA 6, HBD 1, PSA 85.6, QED 0.79
Compound (SMILES): Cc1cc(O)nc(NCc2ccc(Cl)cc2)n1
InChIKey: MKLNWHIFBWASRP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 249.7, ALogP 2.76, HBA 4, HBD 2, PSA 58.04, QED 0.88
Compound (SMILES): CCc1cc(O)nc(NCc2ccc(Cl)cc2)n1
InChIKey: LIMGGNNDNQRBJG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 263.73, ALogP 3.01, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): O=C1Nc2ccc(Cl)c(Cl)c2C2(CCCCC2)N1
InChIKey: YOFBPWLZUSVPHX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.17, ALogP 4.29, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COc1cc(Cl)c2c(c1)C1(CCCCC1)NC(=O)N2
InChIKey: ATVFAOUGMAZAET-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.75, ALogP 3.64, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccccn3)cc2C2(CCCCC2)N1
InChIKey: YLAZOYMBIIKPOA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccccn1
InChIKey: LMBRKUIMISZYQX-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 39640 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.35, ALogP 0.87, HBA 4, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(N)=O
InChIKey: KDOSALYREQUODZ-CQNWMFEDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 786.97, ALogP 4.46, HBA 9, HBD 7, PSA 260.16, QED 0.03
Compound (SMILES): NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O
InChIKey: ZAUXSCWLOFKDLR-OBWQVAEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 673.81, ALogP 3.93, HBA 8, HBD 6, PSA 231.06, QED 0.04
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
InChIKey: REGCDVFJQDPGCA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CC(C)CC(Nc1ccccc1Br)C(=O)NCC#N
InChIKey: NROOIGDKQAVUOW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 324.22, ALogP 2.92, HBA 3, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): CN(C)COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)on2)cc1
InChIKey: RJKHCJDCEVYADR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.35, ALogP 3.81, HBA 6, HBD 0, PSA 81.64, QED 0.39
Compound (SMILES): CN(C)COc1cccc(-c2cc(-c3ccc(Cl)cc3)on2)c1
InChIKey: BNGDPAYNSWPYMF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.8, ALogP 4.56, HBA 4, HBD 0, PSA 38.5, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): Nc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: IIBSYWXBNDOZCD-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 283.35, ALogP 3.08, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIAMENBRMBAMLB-QGSDMGTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 820, ALogP 2.09, HBA 8, HBD 8, PSA 268.98, QED 0.03
Compound (SMILES): O=C(Nc1ccc(Cl)cc1O)Nc1ccccc1Br
InChIKey: WJRWPWNJOYEARK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.59, ALogP 4.45, HBA 2, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): CN(C)CC[N+]1=CCc2ccccc21
InChIKey: YJCMFAZIOVDTLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 189.28, ALogP 1.52, HBA 1, HBD 0, PSA 6.25, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: HNVJQLUIZVAPDV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.43, ALogP 4.09, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: DLKCOJJSOPSEHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.43, ALogP 4.09, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: QDKXYPOFFPDZGR-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 440.54, ALogP 4.45, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccon1
InChIKey: JXMLZUGRQOMINA-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.43, ALogP 3.05, HBA 6, HBD 2, PSA 110.53, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(Cl)c1O
InChIKey: PEBCQTKZVQCXJP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.04, ALogP 5.11, HBA 2, HBD 3, PSA 61.36, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: IXBGEUWAAIXICM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.37, ALogP 5.4, HBA 2, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2
InChIKey: XZXIHTJGNYBSTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.44, ALogP 4.56, HBA 3, HBD 3, PSA 79.46, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCC1
InChIKey: WCHFDGODTPCJAM-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.57, ALogP 4.37, HBA 6, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): O=C(c1cc2c(s1)CNCC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: SDCRNYDSRKACCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.02, ALogP 3.35, HBA 5, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4ccccc4)c4c3CNC4=O)cc2)c1
InChIKey: WLYXXRYIFCMOEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.54, ALogP 5.8, HBA 3, HBD 4, PSA 99.33, QED 0.29
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1ccc2cccc(F)c21
InChIKey: KVOOOKIAMVHSAJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.34, ALogP 2.78, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1ccc2cc(Br)ccc21
InChIKey: ZYGWKDDRPATRQB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.25, ALogP 3.4, HBA 5, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): CC1=C2OCC(C)c3ccc(C)c(c32)C(=O)C1=O
InChIKey: SYWTYRLIJCHSLJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha using pBR322 DNA after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 242.27, ALogP 2.63, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccccc3)cc2C2(CCCCC2)N1
InChIKey: OFWGHMAISKOSQV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.83, ALogP 5.3, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2C2(CCCCC2)N1
InChIKey: SGXBSOQUFFRORI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 292.38, ALogP 4.65, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C1Nc2cccc(Cl)c2C2(CCCCC2)N1
InChIKey: PAJJPEBXJKUKAU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 250.73, ALogP 3.63, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XWZYWFHHLWISBR-SLFFLAALSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.61, ALogP 0.55, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): O=C(NC1CN(c2ccncc2)C1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: OVIAMVWKKVORLD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.99, ALogP 5.07, HBA 7, HBD 1, PSA 76.19, QED 0.36
Compound (SMILES): Cc1cc(Cl)c2c(c1)C1(CCCCC1)NC(=O)N2
InChIKey: AYJYNZKJDZUGMF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 264.76, ALogP 3.94, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)c1ccccc1
InChIKey: FKTPJRIXHKLWFQ-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.34, ALogP 1.61, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): N[C@H](CCc1ccccc1)CC(=O)N1CCSC1
InChIKey: XVWGXZDAVTXBSJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 264.39, ALogP 1.87, HBA 3, HBD 1, PSA 46.33, QED 0.88