lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: OQDVCLJHYBLHNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line.
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.6, ALogP 4.1, HBA 7, HBD 1, PSA 93.81, QED 0.41
Compound (SMILES): CC1OC(=O)N(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1=O
InChIKey: KEMLTGLUJRRKCP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.56, ALogP 3.18, HBA 8, HBD 1, PSA 138.7, QED 0.49
Compound (SMILES): CN1CCC(=O)N(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1=O
InChIKey: PNHWVHVANRGXBE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.61, ALogP 3.09, HBA 7, HBD 1, PSA 132.71, QED 0.48
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1
InChIKey: AAQHGXPJHYKNDF-UARRHKHWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.47, ALogP 4.74, HBA 3, HBD 2, PSA 91.67, QED 0.63
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: UUAWHNKOGOBWQF-LNRXMEIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 467.3, ALogP 5.49, HBA 3, HBD 2, PSA 91.67, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NCC(O)COc2ccccc2C)cc1
InChIKey: SFNMZJJZPQAGTF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.4, ALogP 3.02, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): c1ccc(Cc2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: DTDOKRXSUWPVDY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 351.41, ALogP 4.84, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccccc3)cc21
InChIKey: IJKPAPFBDVRAPA-LNRXMEIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.41, ALogP 4.18, HBA 3, HBD 2, PSA 91.67, QED 0.69
Compound (SMILES): Cc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: NEUUJMRQZLDXTH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)sc2c1
InChIKey: REONGODOQFAVDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 260.29, ALogP 4.12, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChIKey: GLGSXNORTCZYDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 4.58, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): CC(=O)CC(C)C
InChIKey: NTIZESTWPVYFNL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 100.16, ALogP 1.62, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CCOC(=O)CCCCNCC(O)COc1ccccc1C
InChIKey: XRBQYEOKDOQJNX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.41, ALogP 2.06, HBA 5, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CCOC(=O)CCCNCC(O)COc1ccccc1C
InChIKey: IWRDVSYRRQXOBK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.38, ALogP 1.67, HBA 5, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): COC(=O)CCNCC(O)COc1ccccc1C
InChIKey: DYQHVMHNWPPXFI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 267.32, ALogP 0.89, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCc1cccc(C(F)(F)F)c1)C(=O)NCC(=O)O)C(=O)O
InChIKey: MRZPJTKLUJPLEY-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 465.45, ALogP 0.82, HBA 6, HBD 5, PSA 158.82, QED 0.3
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: JIZFTRGOFNRYSA-OYKVQYDMSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 501.56, ALogP 1.15, HBA 7, HBD 5, PSA 175.89, QED 0.24
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1=O
InChIKey: SLIUNLNODSGFAQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.61, ALogP 3.14, HBA 7, HBD 2, PSA 141.5, QED 0.43
Compound (SMILES): COc1nc(C)cnc1NS(=O)(=O)c1cccc(C(N)=O)c1-c1ccc(CC(C)C)cc1
InChIKey: VWGBCLUZCNNOOP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.55, ALogP 3.56, HBA 6, HBD 2, PSA 124.27, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: HDKNDQYKXXJCQF-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 521.62, ALogP 2.7, HBA 4, HBD 6, PSA 152.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: OGTQOMFPDKPLMK-IZZNHLLZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 555.72, ALogP 3.96, HBA 4, HBD 5, PSA 143.63, QED 0.29
Compound (SMILES): CN1CC(=O)N(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1=O
InChIKey: AJOOQKDCBQLRIU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 559.58, ALogP 2.7, HBA 7, HBD 1, PSA 132.71, QED 0.46
Compound (SMILES): O=C(CN1C(=O)CNC1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: QEJMEQVQWNAJDR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 545.55, ALogP 2.36, HBA 7, HBD 2, PSA 141.5, QED 0.45
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(Br)cc21
InChIKey: PTGZJENBFJFKND-XUWVNRHRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.21, ALogP 3.28, HBA 3, HBD 2, PSA 91.67, QED 0.81
Compound (SMILES): COC(=O)CNCC(O)COc1ccccc1C
InChIKey: FDYLVSPICUBIRR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 253.3, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc3cc(Nc4ncnc5ccccc45)ccc32)cc1
InChIKey: STIOXNKQSXTMJD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 351.41, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1Br
InChIKey: FHPRDCVSJAUVBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.34, ALogP 3.42, HBA 7, HBD 3, PSA 133.58, QED 0.44
Compound (SMILES): CCCCCCCCSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: MJWCZWAVSJZQNL-LSLKUGRBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 419.54, ALogP 0.96, HBA 6, HBD 5, PSA 158.82, QED 0.22
Compound (SMILES): CN(CCCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21)S(C)(=O)=O
InChIKey: CFEMQYFHLLIQOO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.64, ALogP 3.68, HBA 6, HBD 0, PSA 92.16, QED 0.47
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCCc1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: KKFGHOMGMRYYGP-PIADLSRVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: VBPPNJCVXGAZDD-UXHICEINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 526.62, ALogP 2.51, HBA 7, HBD 2, PSA 138.68, QED 0.46
Compound (SMILES): CC(C=O)CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: YISSRKAKDNMYMW-VYIIXAMBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Gallus gallus
UniProt: P00789
Assay: Inhibitory activity against chicken gizzard smooth muscle calpain
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.37, ALogP 2.73, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): C=C(c1ccc(C#N)cc1)n1ccnc1
InChIKey: FUFISTOVGRWOOB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 195.22, ALogP 2.27, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIKey: NRXVWQIGPASRKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 284.32, ALogP 3.26, HBA 4, HBD 0, PSA 65.4, QED 0.74
Compound (SMILES): CCC1OC(/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIKey: VUOSBBZWOPIIAE-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.32, ALogP 4.3, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIKey: GXENQLUSOCKXDN-JZGSEIKYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21
InChIKey: KCRIBTBBBIPKHG-LNRXMEIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 534.41, ALogP 6.22, HBA 3, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): CCCCCCCSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: CKHDGVXSRMQISO-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 405.52, ALogP 0.57, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): Cc1ccc(C)cc1
InChIKey: URLKBWYHVLBVBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZVXDNGOWMFWRSL-SANMLTNESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.7, ALogP 3.76, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC
InChIKey: YILRBOLKDDWRKU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.47, ALogP 4.79, HBA 7, HBD 1, PSA 74.09, QED 0.43
Compound (SMILES): c1ccc(Cn2ncc3cc(Nc4ncnc5ccccc45)ccc32)cc1
InChIKey: FIBNGENIDQNCFP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): CC(N)C(O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): c1ccc(COCCOCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: BWJJQCPXGJBNET-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 481.64, ALogP 6.24, HBA 4, HBD 1, PSA 39.72, QED 0.26
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1Br
InChIKey: GPDOLUZILWKMFS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei Dihydrofolate reductase
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 411.26, ALogP 2.25, HBA 7, HBD 3, PSA 133.58, QED 0.56
Compound (SMILES): CC(=O)NCCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: SNEOBWULQLMUFJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.53, ALogP 3.54, HBA 5, HBD 1, PSA 83.88, QED 0.63
Compound (SMILES): N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-AWEZNQCLSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticosterone for 3 hrs by HPLC analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)N(CCO)C(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: CDQLBYLNYKJEOM-FCHUYYIVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.65, ALogP 2, HBA 5, HBD 6, PSA 163.86, QED 0.23
Compound (SMILES): CC(=O)N1CCC[C@@H]1c1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: LCBARKRWIBDRGF-XMMPIXPASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.56, ALogP 4.88, HBA 5, HBD 0, PSA 83.3, QED 0.53
Compound (SMILES): C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIKey: ZBVXZOTWVQCCCK-FXCIUYFGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 570.82, ALogP 3.77, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIKey: DNWIGZVZEVCVLT-FXCIUYFGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 574.85, ALogP 4.22, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)CCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIKey: DNWIGZVZEVCVLT-JFKGYSMFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 574.85, ALogP 4.22, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): COC(=O)c1ccccc1OCC(O)CNC(C)(C)CO
InChIKey: CAMLEILJOJETEX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.35, ALogP 0.57, HBA 6, HBD 3, PSA 88.02, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIKey: ZTQVOOKUWQUFRM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 295.38, ALogP 1.99, HBA 5, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-SGIRGMQISA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Nc2ncc(C)nc2OC)c1-c1ccc(CC(C)C)cc1
InChIKey: LUGPNDHPEZLAMX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 468.58, ALogP 3.82, HBA 6, HBD 2, PSA 110.28, QED 0.52
Compound (SMILES): CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: BGAFRSMYVYPPOT-PWRODBHTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 516.6, ALogP 1.82, HBA 5, HBD 6, PSA 177.69, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: WKQTUDPQKZTPSZ-GPQLQYNLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane was determined
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 531.61, ALogP 0.75, HBA 6, HBD 7, PSA 203.71, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)N1C(C)(C)CCCC1(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: IADRHZBSBIFUCD-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 555.72, ALogP 3.95, HBA 4, HBD 5, PSA 143.63, QED 0.29
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCC2CCCCC2)co1
InChIKey: PCRWOHMPDVYVEE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.61, ALogP 4.9, HBA 5, HBD 2, PSA 101.66, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(c2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)CC1
InChIKey: HRVHYIKNSXVCMD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 537.64, ALogP 4.33, HBA 6, HBD 0, PSA 100.37, QED 0.49
Compound (SMILES): CC(=O)N1CCC(c2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)CC1
InChIKey: OOJLNQMDUOAHRC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 501.58, ALogP 4.92, HBA 5, HBD 0, PSA 83.3, QED 0.51
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)Cc1ccccc1
InChIKey: LFBOZAUUMZMZEW-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.67, ALogP 2.75, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CC(=O)N1CCCC(c2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)C1
InChIKey: SNIOOVXQYZYWEC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.58, ALogP 4.92, HBA 5, HBD 0, PSA 83.3, QED 0.51
Compound (SMILES): c1ccc(-c2noc(COc3ccc([C@H]4CCNC[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1
InChIKey: OEZGSINKBODXCV-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 491.59, ALogP 6.13, HBA 6, HBD 1, PSA 69.41, QED 0.28
Compound (SMILES): C=COC(=O)c1ccccc1OCC(O)CNC(C)C
InChIKey: PTJQBYWNMXUNNH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.34, ALogP 1.72, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): CCOC(=O)CCNCC(O)COC1=CC=CCC1(C)C
InChIKey: JDFMDEOUBLIZKV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig right atria
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.4, ALogP 1.78, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): O=C(CCNCC(O)COc1ccccc1)Oc1ccccc1
InChIKey: FCPIJLUKDDPKQA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig right atria
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.37, ALogP 2.01, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NC2CCCCC2)co1
InChIKey: JIIFXFMPPVBISA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 452.55, ALogP 4.26, HBA 5, HBD 2, PSA 101.66, QED 0.62
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)N2CCC(CCCC3CCNCC3)CC2)C(=O)O)cc1
InChIKey: SMICYQXKVBGSTO-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.72, ALogP 3.56, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(O)CCCCC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: NEPCPAUSYSQUDG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.49, ALogP 3.04, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): c1cncc(-c2noc(COc3ccc([C@H]4CCNC[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)c1
InChIKey: QPQFSWJMOXNXDH-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.58, ALogP 5.53, HBA 7, HBD 1, PSA 82.3, QED 0.31
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: OBMNCAYDFVMEHU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 385.42, ALogP 1.97, HBA 9, HBD 2, PSA 121.89, QED 0.68
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)cc1Cl)CC3
InChIKey: GUXRAMSKYHJDIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)c(Cl)c1)CC3
InChIKey: HWGBPJKQIYQYPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): CS(=O)(=O)NCCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: AARUTYYLKCCTJR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 496.59, ALogP 2.95, HBA 6, HBD 1, PSA 100.95, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: KYSMGSMYRFISBI-FCHUYYIVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.63, ALogP 2.62, HBA 5, HBD 5, PSA 140.39, QED 0.24
Compound (SMILES): CN(CCn1cnc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21)S(C)(=O)=O
InChIKey: QFEZHIKPNZNJSX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.6, ALogP 2.69, HBA 7, HBD 0, PSA 105.05, QED 0.5
Compound (SMILES): O=C(Cn1ccc(N2CCOCC2)nc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: TYMAGDHTHBFHTQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 626.67, ALogP 2.9, HBA 10, HBD 1, PSA 139.45, QED 0.33
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(F)cc2o1
InChIKey: RYOXVNHJZRADDN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 626.56, ALogP 4.83, HBA 7, HBD 1, PSA 114.09, QED 0.31
Compound (SMILES): c1ccc(OCCOCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: CVQOAVLAQRKSIT-JSOSNVBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.61, ALogP 6.1, HBA 4, HBD 1, PSA 39.72, QED 0.29
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YDUGYKOZHQFZSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 cell assay)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 2.43, HBA 8, HBD 0, PSA 125.58, QED 0.37
Compound (SMILES): CSc1ccc(CCCCNC(=O)c2coc(C3C4CCC(O4)C3Cc3ccccc3CCC(=O)O)n2)cc1
InChIKey: YDSNEOPPPKZWIV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 548.71, ALogP 5.67, HBA 6, HBD 2, PSA 101.66, QED 0.21
Compound (SMILES): CN1CCN(c2cccc3ccc(OCCOc4ccc5[nH]cc(CCN)c5c4)cc23)CC1
InChIKey: CCEYDGKRXQRJOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B receptor using [3H]5-CT as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 444.58, ALogP 4.03, HBA 5, HBD 2, PSA 66.75, QED 0.4
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2cc1OC
InChIKey: GMNDFEFAGSWDBJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.44, ALogP 5.53, HBA 5, HBD 1, PSA 67.17, QED 0.49
Compound (SMILES): c1ccc(COCCCOc2ncc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1
InChIKey: BIGIMPXZPSYVCM-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.61, ALogP 5.28, HBA 6, HBD 1, PSA 65.5, QED 0.29
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1
InChIKey: YMANGYDCCDCVQG-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 482.62, ALogP 5.88, HBA 5, HBD 1, PSA 52.61, QED 0.27
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccccc21
InChIKey: BDGPBYUEDIIAAK-GEEKYZPCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.32, ALogP 2.51, HBA 3, HBD 2, PSA 91.67, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)N1C(C)CCCC1C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: ODDARQUBFJIPRJ-FHKAQMHASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.67, ALogP 3.17, HBA 4, HBD 5, PSA 143.63, QED 0.3
Compound (SMILES): CN(Cc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1)C(=O)CN1C(=O)CNC1=O
InChIKey: SEYQKZZQMCJGNS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 559.58, ALogP 2.7, HBA 7, HBD 1, PSA 132.71, QED 0.46
Compound (SMILES): Cc1nn(C)c(N)c1C(=O)c1ccccc1F
InChIKey: LMBRFPRUZRLJAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]- CHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.25, ALogP 1.68, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): O=C(NCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: LUCLZGSSCVDAGU-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.61, ALogP 5.31, HBA 4, HBD 2, PSA 59.59, QED 0.32
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccc(Cl)cc54)CC3)ccc2o1
InChIKey: SMTLRXOYOYDLBT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 643.02, ALogP 5.34, HBA 7, HBD 1, PSA 114.09, QED 0.3
Compound (SMILES): O=C(OCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1cccnc1
InChIKey: GTSLCYHNKKYWIT-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 482.58, ALogP 5.13, HBA 6, HBD 1, PSA 69.68, QED 0.26
Compound (SMILES): O=C(OCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: LBQROOZVTAQKBB-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 481.59, ALogP 5.74, HBA 5, HBD 1, PSA 56.79, QED 0.24
Compound (SMILES): CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: ARHDQCNCQPWFCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): CCCC[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: UAHFGYDRQSXQEB-PWPYQVNISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- ([Nle4]alpha-MSH) as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1646.87
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1
InChIKey: UBZBOEWMQPWUKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 cell assay)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 377.85, ALogP 3.53, HBA 5, HBD 0, PSA 65.37, QED 0.65
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)Nc4ccc(NC(=O)COc5ccc6[nH]cc(CCN)c6c5)cc4)cc23)CC1
InChIKey: CGHABSNFJJPLNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B receptor using [3H]5-CT as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 606.73, ALogP 4.61, HBA 7, HBD 4, PSA 124.95, QED 0.17
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(C(=O)COc5ccc6cccc(N7CCN(C)CC7)c6c5)CC4)cc23)CC1
InChIKey: VTQFKNOCGMLKLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B receptor using [3H]5-CT as radioligand
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 650.82, ALogP 3.63, HBA 8, HBD 0, PSA 72.04, QED 0.29
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)OCC(OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: FCFXPOHWDJLGDB-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 598.51, ALogP 2.65, HBA 13, HBD 1, PSA 195.1, QED 0.21
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N3CCOCC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C
InChIKey: AEAFRCXDYBUMNH-CXVJHBONSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity to FK506 binding protein 12 using Rapamycin as control, with an ascomycin conjugate of alkaline phosphatase in a competition binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1031.33
Compound (SMILES): CN(C)CCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1
InChIKey: OCSKDLSKHJPMJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 3.98, HBA 6, HBD 1, PSA 74.07, QED 0.69
Compound (SMILES): COCCNC(=O)c1cccc(S(=O)(=O)Nc2ncc(C)nc2OC)c1-c1ccc(CC(C)C)cc1
InChIKey: GXGUERYSOITQSY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 512.63, ALogP 3.84, HBA 7, HBD 2, PSA 119.51, QED 0.37
Compound (SMILES): CN(CCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21)S(C)(=O)=O
InChIKey: RQOFLUVZJQGFOK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.62, ALogP 3.29, HBA 6, HBD 0, PSA 92.16, QED 0.51
Compound (SMILES): Cc1c[nH]c2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc12
InChIKey: AWMKQHBCAGVGPC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.46, ALogP 4.24, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3cccnc3c2)cc1
InChIKey: OTVOEZNYPLBKLK-PPTMTGTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.65, ALogP 5.89, HBA 6, HBD 1, PSA 61.84, QED 0.24
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-UHFFFAOYSA-N
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 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): Nc1ncc(Cc2cc(CO)cc(CO)c2)c(N)n1
InChIKey: LDJJOBOSGIJBCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 260.3, ALogP 0.22, HBA 6, HBD 4, PSA 118.28, QED 0.62
Compound (SMILES): c1ccc(OCCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: PKFKCZDGAKFYPV-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.64, ALogP 6.74, HBA 4, HBD 1, PSA 39.72, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: MSLIBSZZLAWHQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 393.24, ALogP 4.74, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: GPLSEURFJLQXHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 330.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.79, ALogP 4.6, HBA 4, HBD 2, PSA 77.81, QED 0.65
Compound (SMILES): Nc1cc(-c2ccc(-n3ccnc3)cc2)nnc1O
InChIKey: LZSFWALTJLYIAU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cGMP PDE II enzyme in guinea pig
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 253.26, ALogP 1.62, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): Nc1nnc(C2CCN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2=O)c(O)n1
InChIKey: BPPDXEYNAGIVIS-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.4, ALogP -0.27, HBA 9, HBD 5, PSA 208.93, QED 0.36
Compound (SMILES): CC(=O)N(C)CCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: XLHRYQDNPBMRKM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.56, ALogP 3.88, HBA 5, HBD 0, PSA 75.09, QED 0.56
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4c(c3)NCCC4)cc2)cc1
InChIKey: GWJQLUAVZSLETP-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 486.66, ALogP 5.69, HBA 5, HBD 2, PSA 51.75, QED 0.34
Compound (SMILES): Nc1ncc(Cc2cccc(I)c2)c(N)n1
InChIKey: LANUFFUDCPUKAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 326.14, ALogP 1.84, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: PBDJWRUCRSLDEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 405.26, ALogP 4.57, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): O=C(Cn1ccc(-c2ccccc2)nc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: VYWKAEYOXNYHHF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 617.66, ALogP 4.73, HBA 8, HBD 1, PSA 126.98, QED 0.28
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1nc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2s1
InChIKey: QTUYVIHHZVADKS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 625.63, ALogP 4.55, HBA 8, HBD 1, PSA 113.84, QED 0.34