lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1
InChIKey: JSFVESKREDQPEC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 304.44, ALogP 4.37, HBA 2, HBD 0, PSA 27.03, QED 0.82
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccn3)[C@H](O)[C@@]2(C)O1
InChIKey: WNZGHHYGORGNJO-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 516.64, ALogP 2.32, HBA 8, HBD 4, PSA 138.21, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIKey: BRFUPHYZTPTAMP-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 522.68, ALogP 2.17, HBA 8, HBD 4, PSA 128.56, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: FUNMHZMHJQCKGK-KGIQCEPESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 421.45, ALogP 0.19, HBA 7, HBD 4, PSA 143.06, QED 0.44
Compound (SMILES): O=C(CN1CC[C@H](NC(=O)OCc2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: BZBBBOOJHVZTBJ-RNWUTADCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP -0.74, HBA 7, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1cc([C@H]2C(c3ccc(I)cc3)C[C@H]3CCC2N3C)on1
InChIKey: BWXFANYCYSQZCJ-IDMDMSBLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.28, ALogP 4.32, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(=O)OCC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: NBGKIAYIVJMJKF-YBFVGNIGSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 553.65, ALogP 2.21, HBA 10, HBD 3, PSA 157.69, QED 0.24
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(N)=O)c2)C1
InChIKey: CJCQHAUDAPOVBD-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 246.35, ALogP 2.37, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C=CC1C[C@]1(NC(=O)C1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIKey: DDFUZAULQGHJAW-BORQCETNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 580.68, ALogP 3.67, HBA 7, HBD 3, PSA 147.16, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1)c1cc(F)ccc1-c1ccccc1
InChIKey: NEYSVVNYBJMIKL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 572.11, ALogP 6.98, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(=O)OCC)[C@H](O)[C@@]2(C)O1
InChIKey: HBUBZKAKMDHNIK-ZHIJWZGUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511.61, ALogP 1.64, HBA 9, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCO)[C@H](O)[C@@]2(C)O1
InChIKey: SRQJIEARDGHGOI-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 455.55, ALogP 0.68, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-MHZLTWQESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: VGJHUMMWUOOYIO-CTNGQTDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 510.03, ALogP 3.22, HBA 5, HBD 5, PSA 144.83, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-ZVVXMFRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for inhibition of [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QDSJNVKXCJRDGA-AXZFEOQBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.49, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCc1sccc1N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: FLHNFXPLCFJIDJ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 296.44, ALogP 4.57, HBA 3, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3nc(O)n(Cc4ccccc4)c3c2)c1
InChIKey: DLJCIQILRSPADU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.36, ALogP 4.37, HBA 5, HBD 1, PSA 81.19, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CO)c2)C1
InChIKey: BOTMSPLRFWVABA-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 233.35, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(Cl)c1
InChIKey: CUJHJOKOEBDUSA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.03, ALogP 5.62, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1
InChIKey: VWLHWLSRQJQWRG-UHFFFAOYSA-O
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@H](CN2CCC3(CC2)C[S+]([O-])c2ccccc23)[C@@H](c2ccccc2)C1
InChIKey: IUMHTNIGQVOIEZ-ALIQMBEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.72, ALogP 4.25, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCCCc1nn(-c2ccccc2C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XBVZTWSFUFYLRH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.64, ALogP 6.14, HBA 7, HBD 1, PSA 98.58, QED 0.22
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: GJSLOMWRLALDCT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.84, ALogP 3.33, HBA 5, HBD 0, PSA 46.31, QED 0.73
Compound (SMILES): CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IHEMKWIKEIESJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of metallo-beta-lactamase (MBL) from Pseudomonas aeruginosa mediated by the plasmid-borne IMP-1 enzyme.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3nc(O)sc3c2)c1
InChIKey: NGWRFPUBBONZGG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 272.29, ALogP 3.58, HBA 5, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YKLQGVQJYASHPG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): COc1ccc2cc(CC(=O)O)ccc2c1
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Cavia porcellus
UniProt: A6XA80
Assay: DRUGMATRIX: Leukotriene LTC4 Synthase enzyme inhibition (substrate: LTA4)
Measurement: IC50 = 49660 nM (pChEMBL 4.300000190734863)
Descriptors: MW 216.24, ALogP 2.48, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nc(-c4ccccc4)no2)N3C)cc1
InChIKey: WYJIEKRDCVWTRP-UEKLYDJUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCO)[C@@]2(C)O1
InChIKey: WKYLFWLYTYQIHI-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.55, ALogP 0.68, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: LUAMGWQEEINJGO-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.61, ALogP 2.66, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-FUIFCCQZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: effective concentration of peptide at 50% maximal cAMP accumulation on Melanocortin 1 receptor
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1664.91
Compound (SMILES): Clc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: ZKKVUIPXPPDIRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 255.71, ALogP 4.03, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: WJMTXOCCYUCRRN-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 511.94, ALogP 4.02, HBA 5, HBD 3, PSA 119.83, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC[C@H]2SC[C@@H](C(=O)N[C@H]3CC(=O)OC3O)N2C1=O
InChIKey: YFRQXTHWRACLFD-WJJJCPQKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 486.5, ALogP -2.35, HBA 9, HBD 5, PSA 191.44, QED 0.24
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3Cl)cc3c(O)cccc32)c1
InChIKey: ATSROBXXNRWKDL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.8, ALogP 5.57, HBA 4, HBD 4, PSA 104.13, QED 0.16
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CS[C@H]3CC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)C(O)O1
InChIKey: KCKKYVCCPKNMCO-KTWYETFXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 449.49, ALogP 0.1, HBA 8, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): CNc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: NJCGPPRBJLJTPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2n1
InChIKey: MWBZRPNPPVXYNJ-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 453.52, ALogP 1.61, HBA 6, HBD 3, PSA 138.47, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccncc4c3)C2=O)c1
InChIKey: XCWVIZKXNXEVRL-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): Fc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: QXULSIJDISMUNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 239.25, ALogP 3.51, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c1
InChIKey: RRGWSSNGOUAROJ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QKWUOIOZCYQDCQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.56, ALogP 1.14, HBA 10, HBD 4, PSA 212.8, QED 0.18
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIKey: DELHARVJPRTCGI-MMQOVVSDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 0.43, HBA 7, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DJZDZXBIMWDRNS-NWQJYFHISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.52, ALogP 1.07, HBA 7, HBD 3, PSA 134.27, QED 0.52
Compound (SMILES): COc1c(-c2csc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: PYCVGUGNBZAPOL-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration required for agonistic activity in CV-1 cells expressing RXR-alpha
Measurement: EC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.56, ALogP 7.31, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: RHJLQMVZXQKJKB-FPHSVDBKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 574.75, ALogP 3.66, HBA 5, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)nc4c3)C2=O)c1
InChIKey: WTHGGQKWPJEIAJ-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 457.94, ALogP 2.25, HBA 5, HBD 3, PSA 129.24, QED 0.3
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BGLFLSSGZSOWDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 524.5, ALogP 4.72, HBA 6, HBD 3, PSA 126.86, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1
InChIKey: OBRZWIHVRAXSSU-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(N)ccc4c3)C2=O)c1
InChIKey: FTEBBGMQNQCYMO-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: UAIFWMQKZKEECF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.53, ALogP 4.01, HBA 6, HBD 3, PSA 126.86, QED 0.27
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: FPERWRJKOKUGRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 524.5, ALogP 4.72, HBA 6, HBD 3, PSA 126.86, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JGQBKVZBVBLNAV-SOTOXROOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.49, ALogP 0.68, HBA 7, HBD 3, PSA 134.27, QED 0.52
Compound (SMILES): O=C(CN1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: XQIVIUQUULFOSU-YIYRCGFGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 419.43, ALogP 0.04, HBA 7, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2scc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2c1
InChIKey: XRDUYAHKXLABIN-WOJGMQOQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 4154 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.61, ALogP 8.04, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3SC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: NYCWMRTZBASZQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 502.6, ALogP 4.42, HBA 7, HBD 3, PSA 126.86, QED 0.18
Compound (SMILES): CCOc1c(-c2cnc3ccc(/C(C)=C/C(=O)O)cn23)cc(C(C)C)cc1C(C)C
InChIKey: CZIPWDFUYKXIJA-LICLKQGHSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 6.13, HBA 4, HBD 1, PSA 63.83, QED 0.48
Compound (SMILES): CCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: XOYJNOXXJQMGGK-XDHOZWIPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.59, ALogP 7.75, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): CCCCOc1c(-c2cn(C)c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: VVRKVTWLLQOKMZ-DEDYPNTBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 447.62, ALogP 7.76, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2n1
InChIKey: SFQMAWFBVWSKSI-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.55, ALogP 2, HBA 6, HBD 3, PSA 138.47, QED 0.34
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1
InChIKey: RSXHXPQRBXWJBY-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 457.94, ALogP 2.25, HBA 5, HBD 3, PSA 129.24, QED 0.3
Compound (SMILES): CC(N)Cn1ccc2c(F)cccc21
InChIKey: JQVIJCLQRHXIEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LGBVWNNACUIKID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: RXQQDRJXSLCLQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.53, ALogP 3.71, HBA 7, HBD 3, PSA 136.09, QED 0.25
Compound (SMILES): CCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: CATUIEOZAVGOQU-XMHGGMMESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.65, ALogP 8.1, HBA 2, HBD 2, PSA 62.32, QED 0.28
Compound (SMILES): CCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: QWZJLIIDSHMRRC-QGOAFFKASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.62, ALogP 7.71, HBA 2, HBD 2, PSA 62.32, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: KEQCEKUDWPXRRQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1cc(NC(=O)C2CCCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: WBQWTTNQBIPRBR-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.01, ALogP 4.87, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1
InChIKey: POAAIJQVWHRDMG-MHWRWJLKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration required for agonistic activity in CV-1 cells expressing RXR-alpha
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.57, ALogP 7.56, HBA 2, HBD 2, PSA 62.32, QED 0.37
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)nc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: VMTAULBIEHYZSC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): Cc1c(Cl)cnc2nc(O)c(O)nc12
InChIKey: DSEFKRFEJDNAGA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 211.61, ALogP 1.4, HBA 5, HBD 2, PSA 79.13, QED 0.69
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: SBYHQPVTFYWZBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.29, ALogP 6.18, HBA 3, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(Br)c3)c2cc1OC
InChIKey: IPWGDOZPSOZFOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): Cc1c(Br)cnc2nc(O)c(O)nc12
InChIKey: CUEPJLKZPWHSHG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.06, ALogP 1.51, HBA 5, HBD 2, PSA 79.13, QED 0.75
Compound (SMILES): CC(N)Cn1ccc2cc(Br)ccc21
InChIKey: UOWVUNAMIYCETC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 253.14, ALogP 2.75, HBA 2, HBD 1, PSA 30.95, QED 0.88
Compound (SMILES): CC(N)Cn1ccc2cc(F)ccc21
InChIKey: DUUXOYARAAZWLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OC
InChIKey: MCNVTWIIWNZMGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.07244 nM (pChEMBL 10.140000343322754)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): C[n+]1c2ccccc2cc2[n-]c3ccccc3c21.Cl
InChIKey: PACBZNVVTJRUCN-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 232.29, ALogP 2.93, HBA 0, HBD 0, PSA 17.98, QED 0.43
Compound (SMILES): CC(N)Cn1ccc2ccc(F)cc21
InChIKey: WZMZEXSQEAPONX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIKey: SCROZWCCSPRDIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 534.46, ALogP 5.65, HBA 4, HBD 4, PSA 104.13, QED 0.15
Compound (SMILES): CCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: QYYOWXGHJFPMIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to opioid receptor mu of mouse brain homogenate at 1 nM in the absence of sodium
Measurement: ED50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.5, ALogP 4.68, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: HSZIWISHLSFWJO-PRABLTMGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-Phe-Arg-AMC as substrate after 5 mins by fluorimetric method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 561.7, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2cc(C)no2)N3C)cc1
InChIKey: JWOFBAPJYPWTNI-JIZBTBOESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SYMYNJCGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2c(Cl)c3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: ZBKZQMSDWQOTEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.95, ALogP 3.84, HBA 4, HBD 5, PSA 133.77, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)cc1
InChIKey: XGQRUZDILYFBHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 439.52, ALogP 2.77, HBA 5, HBD 6, PSA 159.79, QED 0.15
Compound (SMILES): c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Sc5ccccc5[C@H]4O3)CC2)cc1
InChIKey: ODJIGTDOQQQJKM-JKRBJUMTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.61, ALogP 6.64, HBA 3, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: PTZUOUKVZMOWMQ-NFOSLFKVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.57, ALogP 5.94, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): [O-][n+]1cc(C(F)(F)F)cc2nc(O)c(O)nc21
InChIKey: GUHXJACSALJREV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity in rat brain cortical membranes by the displacement of [3H]- DCKA at N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 247.13, ALogP 0.69, HBA 5, HBD 2, PSA 93.18, QED 0.53
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QSTCYAYHBUXKSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.53, ALogP 4.01, HBA 6, HBD 3, PSA 126.86, QED 0.27
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: ASFIDAXZNWAGIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.5, ALogP 3.7, HBA 6, HBD 3, PSA 126.86, QED 0.28
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2c1cc(-c2ccccc2)no1
InChIKey: GFQOHYHCWDJLHV-SYMYNJCGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.35, ALogP 5.68, HBA 3, HBD 0, PSA 29.27, QED 0.46
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: CILOPWAVWPMHMN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 424.51, ALogP 3.19, HBA 4, HBD 5, PSA 133.77, QED 0.23
Compound (SMILES): CN1C2CCC1[C@@H](c1ncc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: ORVMQQOZCWAYLJ-JJECGNGTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1nnc(-c3ccccc3)s1)C(c1ccc(Cl)cc1)C2
InChIKey: JEDCEBVTJCGWRB-WSXZXBBNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 395.96, ALogP 5.59, HBA 4, HBD 0, PSA 29.02, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1nc(-c3ccccc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-WSXZXBBNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNDXLWXMLIMVAF-ZRWUOUSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Mutant factor of the compound against kappa[E297K] with Opioid receptor kappa 1 for binding affinity.
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 496.57, ALogP 2.59, HBA 6, HBD 5, PSA 142.92, QED 0.16
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1nc2ccccc2s1
InChIKey: VNCQCMIYVRPIMZ-LJQPEZLNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.93, ALogP 5.68, HBA 3, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)Cc1ccccc1
InChIKey: JXGACOLDOLFHQF-LGTSYYJHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.62, ALogP 2.53, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: QRZAKQDHEVVFRX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.25, ALogP 2.98, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.O=C(O)C(F)(F)F
InChIKey: GEXHVBAMYTYKGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 547.56, ALogP 0.26, HBA 12, HBD 4, PSA 230.1, QED 0.17
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BYYSCFPKNIODJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 571.64, ALogP 1.01, HBA 10, HBD 4, PSA 220.64, QED 0.21
Compound (SMILES): CCSCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: MPBDNCZANYPDRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 2.33, HBA 9, HBD 4, PSA 186.5, QED 0.24
Compound (SMILES): CCOCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: KQANCKXCTUUETM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 523.58, ALogP 1.61, HBA 9, HBD 4, PSA 195.73, QED 0.24
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: DGPHAVLVHGNXNT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 486.53, ALogP 3.71, HBA 7, HBD 3, PSA 136.09, QED 0.25
Compound (SMILES): C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.[I-]
InChIKey: HYODZNRRRUZOCU-RLCBAZDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.64, ALogP 3.78, HBA 4, HBD 3, PSA 68.72, QED 0.49
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cnccc4c3)C2=O)c1
InChIKey: JRUHXYDMSILQFG-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: QPVGKMPHENKIGO-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: WVMPJMHWCBRDFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: ZTECBXOHIVSPQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1
InChIKey: HBWLNACPIFKNIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 307.38, ALogP 4.13, HBA 5, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)C(C)C
InChIKey: MQOPTJYOSJSPJX-UBFHEZILSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.58, ALogP 1.95, HBA 4, HBD 4, PSA 87.3, QED 0.45
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: RGNBRBYXCHPQPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated for inhibitory activity against Thrombin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-ULQDDVLXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): O=C(OC1COc2ccccc2C1)c1ccc(O)c(O)c1O
InChIKey: YQONTLAGPKALHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 1.96, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1
InChIKey: DXLQZIHTUGWDHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.51, ALogP 2.89, HBA 5, HBD 6, PSA 154, QED 0.19
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2ncc(-c4ccccc4)o2)N3C)cc1
InChIKey: GUXROWKWRXBXAG-QURIUFGUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63