lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: BMRLLUBOZMRUIK-PNJWGLBASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.53, ALogP 1.94, HBA 5, HBD 3, PSA 127.25, QED 0.3
Compound (SMILES): CCCCOc1ccc(OC(C(=O)N(C)O)c2ccccc2)cc1
InChIKey: AEUHDWPMIXIUOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.4, ALogP 3.83, HBA 4, HBD 1, PSA 59, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3occc32)cc1)c1ccccc1-c1ccccc1
InChIKey: DZGOBTYEFOVIMZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 6.18, HBA 3, HBD 1, PSA 62.55, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3[nH]ccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: CZEMALQIHKWPAQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 5.92, HBA 2, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccc2c(c1)OCO2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YQPHDXFNFIMJRH-QSERKKIGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 792.84, ALogP 2.91, HBA 12, HBD 6, PSA 194.5, QED 0.1
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccsc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: TXDXOHWBGXPYCM-YTYKLZEWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 716.88, ALogP 3.58, HBA 10, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CCc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: OKHNCEPMHCDCPT-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.42, ALogP 3.84, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccc(F)cc2)nc1C(=O)O
InChIKey: TWADFTYVLRAPTL-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.6, ALogP 4.95, HBA 6, HBD 4, PSA 138.49, QED 0.22
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: JIFWMMWFMUUHLH-MKGUMGSBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 549.67, ALogP 4.48, HBA 6, HBD 4, PSA 138.49, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: TUMAATGEMTYBHE-STNYFRHKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.58, ALogP -2.19, HBA 7, HBD 7, PSA 197.94, QED 0.14
Compound (SMILES): COc1c(Cl)c2c3c(c1OC)N(c1ccc(F)cc1)CC3CN(C)CC2
InChIKey: ZLEMKTFXPSIGOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.86, ALogP 4.22, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1
InChIKey: CUUSTGBVBGDOHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 452.51, ALogP 4.52, HBA 6, HBD 1, PSA 80.48, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)c3ccco3)cc2-c2ccc(C)cc2)cc1
InChIKey: BRNKPUSCUPBXLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.49, ALogP 4.72, HBA 6, HBD 1, PSA 80.73, QED 0.28
Compound (SMILES): O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCS
InChIKey: KRTZBIZCUPFKSP-GUBZILKMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 257.36, ALogP 1.55, HBA 3, HBD 2, PSA 57.61, QED 0.75
Compound (SMILES): CN(C)C(=N)NC1=NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(O)nc45)CC3)cc2)S1
InChIKey: VHKVLEJGDRCXNK-FVHJOOJJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of 125 I-Iodocyanopindolol binding to Beta-1 adrenergic receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 578.7, ALogP 2.32, HBA 9, HBD 6, PSA 162.19, QED 0.13
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@H]2[C@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-ZLFFOLKFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CC(=O)N[C@@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: ZFXYMDBTOLQWLR-WOMNCXHOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 822.85, ALogP -1.38, HBA 10, HBD 9, PSA 304.76, QED 0.13
Compound (SMILES): CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CC)C(C)C)C(C)C
InChIKey: URJZOVGTFURSPL-IJUWOWPVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 781.84, ALogP 0.14, HBA 9, HBD 8, PSA 275.66, QED 0.06
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCCC#Cc3cccnc3)c1)c1ccc(F)cc21
InChIKey: XDAMNZKNPUNSHL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.61, ALogP 6.72, HBA 4, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1
InChIKey: TVYRWIQHXGCPIG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.41, ALogP 4.99, HBA 5, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): CC(=O)NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: KTYNKAIXVXBDAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 472.33, ALogP 4.03, HBA 5, HBD 4, PSA 112.22, QED 0.39
Compound (SMILES): CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N(C)O
InChIKey: LSIAYBXAIDVLLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.22, ALogP 1.21, HBA 5, HBD 1, PSA 92.91, QED 0.48
Compound (SMILES): COS(=O)(=O)c1ccc(C(C)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YYGOKGIDPADMQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.47, ALogP 5, HBA 3, HBD 0, PSA 43.37, QED 0.47
Compound (SMILES): O=C(O)C(=O)CBr
InChIKey: PRRZDZJYSJLDBS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate by colorimetric assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 166.96, ALogP 0.03, HBA 2, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): COc1cc(Cc2ccc(N)cc2N)cc(OC)c1OCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: OKRDKXALZGYBKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 562.69, ALogP 4.76, HBA 9, HBD 4, PSA 151.92, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(=O)(=O)N=[N+]=[N-])cc3)C(=O)OC2)cc1
InChIKey: OTUPJNOZLMPCEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.44, ALogP 2.56, HBA 6, HBD 0, PSA 143.34, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)OC2)cc1
InChIKey: KGSKTOKRYIPXDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 1.21, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1
InChIKey: PDRJBDSCLNHWKG-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 449.51, ALogP 2.15, HBA 7, HBD 1, PSA 93.63, QED 0.6
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2Cc1ccccc1
InChIKey: XYKATAPFAYNVFX-OSIBBQKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc(N(C)C)cc1
InChIKey: GEGXYXNIUGXHFY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.56, ALogP 3.2, HBA 9, HBD 3, PSA 120.78, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: YZGUSJRDXUSEBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 390.44, ALogP 3.37, HBA 5, HBD 2, PSA 93.61, QED 0.41
Compound (SMILES): COc1ccc(-n2nc(C#CC(C(C)C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: JLMBKHWPBHBNOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 418.5, ALogP 4, HBA 5, HBD 2, PSA 93.61, QED 0.37
Compound (SMILES): Cc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: RLPMXJWKLTTXDD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 311.45, ALogP 3.46, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C)C(=O)O
InChIKey: STUCJEURXSAYOH-OOHKFKTASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.53, ALogP 0.73, HBA 7, HBD 4, PSA 136.4, QED 0.38
Compound (SMILES): CN1CCN(CCCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: SSJBBNZWJHOPCO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 622.84, ALogP 7.06, HBA 6, HBD 1, PSA 65.12, QED 0.19
Compound (SMILES): CCN(CC)C1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: GNBCBCRWRBTDTP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 692.93, ALogP 8.14, HBA 6, HBD 1, PSA 82.19, QED 0.15
Compound (SMILES): Nc1ncc(Cc2ccc(Br)c3ccccc23)c(N)n1
InChIKey: WTVAMFYCBDVOJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.2, ALogP 3.15, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(=O)(=O)N=[N+]=[N-])cc3)COC2=O)cc1
InChIKey: PDSBJCCQUDPGOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.44, ALogP 2.56, HBA 6, HBD 0, PSA 143.34, QED 0.32
Compound (SMILES): C/C(=C1/C=CC(=O)C(C(=O)O)=C1)c1ccc(O)c(C(=O)O)c1
InChIKey: GZUNJUHSRLTITI-CSKARUKUSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibitory activity against Saccharomyces cerevisiae Tyrosine phosphatase 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.27, ALogP 2.01, HBA 4, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: AFGPCIMUGMJQPD-UHFFFAOYSA-L
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibitory activity against Saccharomyces cerevisiae Tyrosine phosphatase 1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.3, ALogP 0.74, HBA 6, HBD 4, PSA 149.2, QED 0.59
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: VOTKYKWFOAKIKJ-PWRODBHTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 447.49, ALogP 1.68, HBA 6, HBD 3, PSA 113.42, QED 0.55
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: KTNPWLGBAAFMNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 422.91, ALogP 3.67, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CCCC(CC(C)=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: YSSDJHOKUOKWRQ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity against human Glutathione S-transferase P
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 419.5, ALogP -0.25, HBA 7, HBD 5, PSA 175.89, QED 0.24
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIKey: PACFDFGGIPMOKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.54, ALogP 4.99, HBA 6, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CC(C)OC(=O)C1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: QKGBOUVISUKPLV-XYOKQWHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 317.45, ALogP 3.57, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1C(=O)/C(=C(/O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2C1=O
InChIKey: GDDLALIIWGWMCU-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.64, ALogP 4.6, HBA 4, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(C)=O)nn2-c2ccc(OC)cc2)cc1
InChIKey: XENSRURITZPCDA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.48, ALogP 4.09, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: JBRMRKFUAREDQM-VWNXMTODSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 538.65, ALogP 5.05, HBA 7, HBD 3, PSA 135.69, QED 0.33
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: REPFJMCRPKRDTP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.86, ALogP 3.71, HBA 5, HBD 2, PSA 93.61, QED 0.39
Compound (SMILES): CN1CCCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: FALNVJOEUBWZEU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 345.9, ALogP 4.2, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GLNADSQYFUSGOU-UHFFFAOYSA-J
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CN1CCN(CCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc32)CC1
InChIKey: IAGMQISKNISZPR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.77, ALogP 5.77, HBA 6, HBD 1, PSA 59.13, QED 0.3
Compound (SMILES): CN1CCCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: AOIRKVVLTNNALR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.85, ALogP 6.97, HBA 6, HBD 1, PSA 82.19, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: LZUOWUYBFWNJBN-UKTHLTGXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 360.52, ALogP 4.14, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Nc1ncc(NCc2cccc(Cl)c2)c(N)n1
InChIKey: KJXRIQGSJNUHQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): CN(O)C(=O)COc1ccc2ccccc2c1
InChIKey: CUKRCYAVFZBLCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 231.25, ALogP 2.07, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: LTZZPEJJGSQGSD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.61, ALogP 6.66, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCCC(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1-c1ccccc1
InChIKey: GBOCTZMLOKKIHJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 704.94, ALogP 8.29, HBA 6, HBD 1, PSA 82.19, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: CTJCHXIAEPOGLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 475.48, ALogP -1.72, HBA 9, HBD 4, PSA 204.84, QED 0.21
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JWWDHQJUBYEROJ-FNHBQMBASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 710.42, ALogP 1.84, HBA 8, HBD 6, PSA 157.58, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HXGFAZCCECFMQQ-NGDAAYTRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 704.82, ALogP 3.45, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: AAORACFZMYMFCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)COC2=O)cc1
InChIKey: CARPFYSHHSHYMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 1.21, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1
InChIKey: RLCZTSJLSWOTKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 from ovine
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.48, ALogP 1.38, HBA 7, HBD 1, PSA 123.68, QED 0.7
Compound (SMILES): CN1CCCN(CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: MGFWTVPFIGCNLG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 622.84, ALogP 7.06, HBA 6, HBD 1, PSA 65.12, QED 0.2
Compound (SMILES): CN(C)C1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: LKUCMBNAHQWPJK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 664.87, ALogP 7.36, HBA 6, HBD 1, PSA 82.19, QED 0.18
Compound (SMILES): CCOc1ccc(C2=N[C@H]3C45CCN(C)C(Cc6ccc(OC)c(O)c64)[C@]54C=C[C@@]3(OC)[C@@]2(C)C4)cc1
InChIKey: UBHZAZPYIIUMET-GEVOMTDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for its ability to displace [3H]Cl-DPDPE from delta opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DPDPE
Measurement: IC50 = 11.62 nM (pChEMBL 7.929999828338623)
Descriptors: MW 500.64, ALogP 4.52, HBA 6, HBD 1, PSA 63.52, QED 0.61
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)CC2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-JOKDJRIQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory Activity against Trypsin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.65, ALogP 0.7, HBA 6, HBD 5, PSA 180.21, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1C
InChIKey: XJNXKADNQIQWEQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.42, ALogP 3.59, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): CSc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: ZSYWCRSXTZRSPP-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.46, ALogP 4, HBA 6, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: IOXBFROQBBWJBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.5, ALogP 2.7, HBA 8, HBD 2, PSA 133.66, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=O)cc1
InChIKey: YPBGZCLFPSBVFK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.42, HBA 4, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2=O)cc1
InChIKey: VLXLMPYSBVXLCX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 5.02, HBA 4, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JYLDIRMFPPDHNN-YBVBUHPZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 470.55, ALogP -2.24, HBA 7, HBD 7, PSA 197.94, QED 0.16
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCS1
InChIKey: ADGAJIWADBZGQI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 514.44, ALogP 5.43, HBA 6, HBD 2, PSA 86.69, QED 0.46
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1
InChIKey: ANDLTDXLDXVFIY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.37, ALogP 4.71, HBA 6, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): CN(CCN(C)C(=N)N)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UGACPOVJDYQPKA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 528.44, ALogP 4.15, HBA 5, HBD 4, PSA 127.44, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1
InChIKey: LKRLIBXSIGYTGP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): CCCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: MFYPOSMFHGOLGC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.66, ALogP 5.7, HBA 5, HBD 3, PSA 104.01, QED 0.21
Compound (SMILES): CCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: WDTMGYFXSKDXFB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.63, ALogP 5.31, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: BCRJIIJVFJJYRD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 672.85, ALogP 6.06, HBA 10, HBD 2, PSA 145.81, QED 0.15
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: GWBCKOWLDKFIHO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 591.71, ALogP 3.79, HBA 10, HBD 2, PSA 158.7, QED 0.26
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3ncn(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: FFZUQOPZHWMDIX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.55, ALogP 4.36, HBA 5, HBD 3, PSA 104.01, QED 0.32
Compound (SMILES): C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C
InChIKey: GDLNHSUSOZEAOR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: The compound was evaluated for its binding affinity against PAF receptor in human platelet
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 479.52, ALogP 4.62, HBA 6, HBD 0, PSA 73.02, QED 0.28
Compound (SMILES): COC(=O)CCCN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: ZXRXOVXEQHMMRL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 553.71, ALogP 5.05, HBA 7, HBD 3, PSA 124.32, QED 0.15
Compound (SMILES): N=C(N)c1cccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)c1
InChIKey: CCLMTIURLCLNKY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.58, ALogP 6.36, HBA 4, HBD 4, PSA 113.9, QED 0.16
Compound (SMILES): O=C(CCCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC1CCCN(CC2CCCCC2)C1
InChIKey: MVWIZZHMSROILD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 636.88, ALogP 5.83, HBA 4, HBD 3, PSA 90.54, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: ANUZJGPECUPHBW-YLKKEBHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]- TIPPsi against Opioid receptor delta 1
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 796.92, ALogP -0.88, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: QWQJKUZKWASFCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.5, ALogP 2.7, HBA 8, HBD 2, PSA 133.66, QED 0.38
Compound (SMILES): O=C1c2ccc(O)c3c2C24CCN(CC5CC5)C1[C@]2(O)CCC(=O)[C@@H]4O3
InChIKey: MLHMRULRADVYER-ZUPWUQBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory binding constant in guinea pig brain homogenate was reported at Opioid receptor kappa 1 at temperature 25 degree Celsius labeled with (-)-[3H]immazocine (0.1 nM).
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 355.39, ALogP 1.17, HBA 6, HBD 2, PSA 87.07, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JKZBIUMNKJTCCD-YBVBUHPZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 450.5, ALogP -1.43, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): C/N=C(/NC)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OLGYOUAJYXOHRV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.53, HBA 4, HBD 3, PSA 98.72, QED 0.34
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: SVOHWMZXBFVEHY-DQDWUXFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 983.26, ALogP 5.13, HBA 12, HBD 6, PSA 245.66, QED 0.04
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: KGPZQXDFVFKKHK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.63, ALogP 5.49, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): N=C(N)c1ccc(-n2c3ccccc3c3ccc(OCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1
InChIKey: ZKXIPVFSRJTIOS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.58, ALogP 6.08, HBA 4, HBD 4, PSA 113.9, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1
InChIKey: ZFXIPUDGJMMPJY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC3CC3)C[C@H]2C)cc1
InChIKey: IUJRGVLXTDRYRT-QFQXNSOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 6061 nM (pChEMBL 5.2170000076293945)
Descriptors: MW 419.61, ALogP 5.43, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CC(=N)N(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NOISQJMTOKEJSD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.46, ALogP 5.25, HBA 5, HBD 3, PSA 101.42, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-IDNAVRPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]- TIPPsi against Opioid receptor delta 1
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIKey: FPPFXZVOJMZPIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 2.33, HBA 7, HBD 3, PSA 115.29, QED 0.43
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: DYQGLHRGCMDZOQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.66, ALogP 5.66, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: RFEXMZCPQGEUSL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 468.61, ALogP 4.92, HBA 5, HBD 3, PSA 104.01, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCCC2)cc1
InChIKey: NSLIMXNKWQGFHB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.4, ALogP 5.88, HBA 4, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1
InChIKey: KEHOXWIRLSRNHN-KDYSTLNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 449.64, ALogP 5.44, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 443.33, ALogP 4.95, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC3CC3)C[C@H]2C)cc1
InChIKey: KEHOXWIRLSRNHN-JIPXPUAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 7463 nM (pChEMBL 5.126999855041504)
Descriptors: MW 449.64, ALogP 5.44, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): Nc1nc2[nH]c(S)nc2c(=O)[nH]1
InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus HPPK by isothermal calorimetry
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 183.2, ALogP -0.48, HBA 5, HBD 4, PSA 100.45, QED 0.41
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2ccccn2)CC1
InChIKey: BNFNIRJQEHBDDG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccccc1CCl
InChIKey: BXCBUWKTXLWPSB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 171.58, ALogP 2.33, HBA 2, HBD 0, PSA 43.14, QED 0.39
Compound (SMILES): CCC(C)c1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: YRGZLJWUMMQQED-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine cationic trypsin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.66, ALogP 5.88, HBA 5, HBD 3, PSA 104.01, QED 0.22
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: DZLGSWPXZYDHBD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.62, ALogP 6.12, HBA 4, HBD 3, PSA 91.12, QED 0.21
Compound (SMILES): N=C(N)c1ccc2ccc(Cn3c4ccccc4c4ccc(OC5CCNCC5)cc43)cc2c1
InChIKey: GIXKBVCWMSZXME-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.57, ALogP 5.41, HBA 4, HBD 3, PSA 76.06, QED 0.25
Compound (SMILES): O=C1NC(=O)C(CCO)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: FYEUWTVOOOULEH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.34, ALogP 1.47, HBA 5, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccccc32)CC1
InChIKey: JFLBTRDHDHTNGX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 297.43, ALogP 3.16, HBA 4, HBD 0, PSA 11.41, QED 0.8