lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)Cc1ccccc1)C2)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JLAXGKPNMOZKMF-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.97, ALogP 3.02, HBA 6, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: PUEQTWGTNQUURY-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WMMWJBFBADMJIK-ZQKWFRRKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 781.92, ALogP -0.4, HBA 8, HBD 10, PSA 294.8, QED 0.06
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: ZDVUQFJQSSYSFB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.52, ALogP 4.25, HBA 4, HBD 2, PSA 94.03, QED 0.41
Compound (SMILES): CCc1c(Cc2ccccc2)c2ccc(OCCCC(=O)O)cn2c1C(=O)C(N)=O
InChIKey: FRFVHHUOOWUINA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.45, ALogP 3, HBA 5, HBD 2, PSA 111.1, QED 0.3
Compound (SMILES): CCc1c(C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc2ccccc12
InChIKey: UEQPXAXBHHRFKN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 402.45, ALogP 3.81, HBA 4, HBD 2, PSA 94.03, QED 0.49
Compound (SMILES): O=c1cccccc1O
InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 122.12, ALogP 0.75, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OQIKSFAMWBMLCU-NVCPMKERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 823.96, ALogP -0.22, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: IIGKWRHCFOEMQY-BXXNOCLASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1155.39
Compound (SMILES): COc1cc(/C=C\c2cccs2)cc(OC)c1
InChIKey: URRYDXXEGGXDQJ-WAYWQWQTSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 246.33, ALogP 3.94, HBA 3, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: UIBGOVKOYKPDFL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 230.25, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): O=S(=O)(NO)c1ccc(F)cc1
InChIKey: BLBYFZDCNCBJTH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 191.18, ALogP 0.49, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccccc1)NO
InChIKey: AUBKGBIPPZSEKF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 187.22, ALogP 0.5, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCC(CC)C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CESDOZXVCJXCAA-BYOZFXFFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 558.68, ALogP 5.56, HBA 6, HBD 2, PSA 97.33, QED 0.32
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: KTJYZIRNJPDNBW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.11, ALogP 1.72, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=S(=O)(NO)C(Cl)(Cl)Cl
InChIKey: ACUCWGGAKLORQX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.46, ALogP 0.62, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Nc1nc(O)c2c(ncc3cn(-c4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: DAWDAGQDTYQILT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was evaluated for the inhibition of Lactobacillus casei thymidylate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.41, ALogP 1.3, HBA 9, HBD 5, PSA 193.55, QED 0.27
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NO)c(C)c1
InChIKey: RRPKGUUYTHFUPN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 215.27, ALogP 1.28, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1N
InChIKey: LSHFFFVFHVCTTH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 218.23, ALogP -0.06, HBA 5, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): O=S(=O)(NO)C(F)(F)F
InChIKey: RFJAQRMGTCPTHM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.09, ALogP -0.19, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(Br)cccc2Br)cc1
InChIKey: KEGRAIQJSRYPGR-UFKXBGGNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 632.31, ALogP 5.43, HBA 6, HBD 2, PSA 97.33, QED 0.36
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC21
InChIKey: RQJAUJZEWQYMCU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of Lactobacillus casei DHFR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.46, ALogP 0.46, HBA 9, HBD 6, PSA 191, QED 0.34
Compound (SMILES): Cc1c2cnc3nc(N)nc(O)c3c2c(C)n1C
InChIKey: WNAFKDMXNUMRHW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was evaluated for the inhibition of Lactobacillus casei thymidylate synthase
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 243.27, ALogP 1.42, HBA 6, HBD 2, PSA 89.85, QED 0.62
Compound (SMILES): CCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: MFNPKZBKWKGSLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor phosphorylation in BaF3 mouse lymphoid cells.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.44, ALogP 3.73, HBA 5, HBD 5, PSA 101.82, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-XEXPGFJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: XFQWSJOXRAVFGY-YQEGVIHVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 794.96, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.06
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RAPHEYPJGISJNU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.43, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.21
Compound (SMILES): COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIKey: QCSDJDQOJBQTDV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.46, ALogP 1.93, HBA 9, HBD 2, PSA 108.25, QED 0.39
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCCC1
InChIKey: RDARVQBHWDFAPA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.42, ALogP 2.5, HBA 5, HBD 2, PSA 111.1, QED 0.57
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: XSOOLQYDISZIKZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.14, ALogP 4.26, HBA 3, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): COc1cc(N(C)CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LKRXQZIHVMYTOZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.46, ALogP 1.91, HBA 8, HBD 2, PSA 108.75, QED 0.79
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-DUTRBICYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1074.26
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)C2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIKey: QAGNYZNGAOPDDG-RTMHRLLKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.64, ALogP 4.37, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CDVYEYANHXGLCX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.4, ALogP 4.16, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N12.[Na+]
InChIKey: RZGBEMBTQHROPS-ZDFSRXSCSA-M
Target: IMI-1 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q46991
Assay: In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): CCc1cccc(OC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: HPSVGPXJVPTNPI-XRHWURSXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.59, ALogP 4.47, HBA 7, HBD 2, PSA 106.56, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RYRPFOQQASMHEX-HFMFDGBZSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1258.47
Compound (SMILES): CCCCc1ccc(Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccn23)cc1
InChIKey: JCHWCQDRIDQFBJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.51, ALogP 3.57, HBA 5, HBD 2, PSA 111.1, QED 0.35
Compound (SMILES): CCCCC[C@H]1CCCC(Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccn23)C1
InChIKey: QOJNNCCYNBNWIG-ZENAZSQFSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.58, ALogP 4.56, HBA 5, HBD 2, PSA 111.1, QED 0.28
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1csc(-c2cccs2)c1
InChIKey: JCPOWASHTHZWMK-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.56, ALogP 4.01, HBA 7, HBD 2, PSA 111.1, QED 0.28
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: XUCSIJVANOTEDW-FFZORDHOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1126.29
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC2c3ccccc3-c3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZREAINGGZLCPQB-YCGDUCFESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 562.62, ALogP 5.15, HBA 6, HBD 2, PSA 97.33, QED 0.32
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: SLDYIZDYCUDELQ-XDPOZEINSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 578.67, ALogP 5.48, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: AVYPDSIWNYBNQV-ADGGOKABSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 592.69, ALogP 5.79, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NO)cc1
InChIKey: CPWMZTRXCCYTDM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 316.38, ALogP 0.89, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(OC)cccc2OC)cc1
InChIKey: BKGYGEADRLJUHK-LVPRMVSMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 534.57, ALogP 3.92, HBA 8, HBD 2, PSA 115.79, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1
InChIKey: QTXKDSNGGLBSKK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.87, ALogP 2.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VDDKIBQLKXMKIW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 458.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NCC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SUMSUVXHWGYALM-FGZSBDNFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 818.94, ALogP 0.08, HBA 9, HBD 11, PSA 294.96, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NC2CCC(C(N)=O)N2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: TYVUXYPDLFXRAM-BUHJKCHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 750.86, ALogP 0.54, HBA 7, HBD 9, PSA 257.49, QED 0.07
Compound (SMILES): Oc1ccc2c(c1O)Cc1cccc3c1[C@H]2CNC3
InChIKey: ZQTSNGJHMUKLOM-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [125I]7-OH-PIPAT binding to Dopamine receptor D2 of rat striatal membrane
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 253.3, ALogP 2.24, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): Oc1ccc2c(c1O)Cc1cccc3c1[C@@H]2CNC3
InChIKey: ZQTSNGJHMUKLOM-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [125I]7-OH-PIPAT binding to Dopamine receptor D2 of rat striatal membrane
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 253.3, ALogP 2.24, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-PBCQUBLHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
InChIKey: ZOBDWFRKFSPCRB-UNMCSNQZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.48, ALogP 4.16, HBA 5, HBD 1, PSA 54.04, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: WRSUAEFOSNASPN-JBRKIFEHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1228.4
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cccc(C)c2C)cc1
InChIKey: UHXUKJPNFOYGKB-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccs1
InChIKey: JQXJVILJHCTNFX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.43, ALogP 2.29, HBA 6, HBD 2, PSA 111.1, QED 0.46
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VESJJEZSWHFEGA-MOYCDPRRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 919.06, ALogP -0.95, HBA 10, HBD 12, PSA 352.58, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JMFDAPXKXHNPIL-UHBUPIKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 961.1, ALogP -0.77, HBA 10, HBD 12, PSA 355.66, QED 0.04
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: QVLFTJGCGVDBFK-LYASGPROSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1074.26
Compound (SMILES): CN(C)c1ncc(C(=O)O)cn1
InChIKey: GQCWZXRVFHICLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 167.17, ALogP 0.24, HBA 4, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: RVKFQAJIXCZXQY-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cell
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 349.45, ALogP 2.69, HBA 4, HBD 1, PSA 86.46, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccccc1
InChIKey: PRRYOIWFNVYWIC-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.51, ALogP 2.87, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CCOC)cc1
InChIKey: FGUXLHMMTIYRQF-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 558.68, ALogP 5.21, HBA 6, HBD 2, PSA 97.33, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: UPDJOSNZUZGRHX-QHTOAADSSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 538.63, ALogP -0.93, HBA 8, HBD 5, PSA 195.22, QED 0.16
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KBFZBNIXXHHVRS-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 496.51, ALogP 3.89, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): CN1CCc2ccc3c(=O)oc4cccc5c4c3c2[C@H]1C5
InChIKey: HJZYUBCMOFCAGG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat hippocampus membrane.
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIKey: FFXSFOBUYYTLRH-MLWJCNIFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.62, ALogP 5.34, HBA 6, HBD 2, PSA 97.33, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: VSJBIWYXNLUPIE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 362.28, ALogP 1.19, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: RYXJSAHVNPQLMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of radiolabeled [3H]-5-HT ligand binding to 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CN1CCN(c2nc3cccc(F)c3n3cccc23)CC1
InChIKey: RUUCOPFJGNAARF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by competitive binding assay
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: YFOGAJAEMHMGIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of radiolabeled [3H]-5-HT ligand binding to 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)(C)C)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: GENMTAAICSBXBV-WKHAJUNXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.68, ALogP 5.56, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: YXDMIGODCMWMTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN
InChIKey: ZRQMYQZOHYAIDS-YWEYNIOJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 251.29, ALogP -2.48, HBA 7, HBD 2, PSA 133.43, QED 0.6
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(I)c(I)c(I)c1)NCC2
InChIKey: IHJREKICOHCMQX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 633, ALogP 4.34, HBA 3, HBD 3, PSA 52.49, QED 0.26
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JPBZOZDHBRRLBM-LFOKJVLGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.59, ALogP 4.77, HBA 6, HBD 2, PSA 97.33, QED 0.44
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: SVJQNXLZZCLVHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 258.3, ALogP -1.01, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)O[C@@H]2N3C)cc1
InChIKey: OTFIALPRCHOULO-GMAHTHKFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.5, ALogP 4.72, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C
InChIKey: UIQTWEXHPAOUGM-FPOVZHCZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.45, ALogP 3.91, HBA 5, HBD 1, PSA 54.04, QED 0.87
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FYYOGLGDZCDBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 406.47, ALogP -0.86, HBA 9, HBD 4, PSA 173.24, QED 0.46
Compound (SMILES): CNCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XHJBAXBHNNDAEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.37, ALogP -2.15, HBA 8, HBD 4, PSA 156.17, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: RYXNEHUZFJQFDO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 438.27, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.44
Compound (SMILES): Nc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: PGFBITCPVMBIBU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 522.12, ALogP 3.32, HBA 4, HBD 4, PSA 78.51, QED 0.28
Compound (SMILES): NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
InChIKey: NLFAWSYFHOAMBH-DTWKUNHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in absence of Gpp(NH)p calculated for the low affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 294.31, ALogP -2.09, HBA 4, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): COCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: YQRLQMPNYPMVOQ-YRHLNFCOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 636.75, ALogP 5.8, HBA 7, HBD 2, PSA 106.56, QED 0.19
Compound (SMILES): CC(C)OCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: FQCPTEMUDDFONY-CRIOVAEYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 616.76, ALogP 5.96, HBA 7, HBD 2, PSA 106.56, QED 0.24
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-YXOXRFPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against radioligand [3H]paroxetine binding at the serotonin transporter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccncc2)CC1.O=C(O)C(F)(F)F
InChIKey: AZZTVZYHOXAZOC-DQEKOVOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2cccnc2)CC1.O=C(O)C(F)(F)F
InChIKey: YYQOYWZHGWDOAE-DQEKOVOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): O=C(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: HJAQLIVSMXUHPV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.16, ALogP 0.84, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PPEKRJZEOBNGOP-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human Steroid sulfatase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 564.5, ALogP 4.9, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AIGSYHBDFSPBDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.73, ALogP 0.15, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: ZUKRISWKQMITIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 261.28, ALogP -0.37, HBA 4, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): CNCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
InChIKey: PCSLANZLBGQJII-UITAMQMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 265.32, ALogP -2.22, HBA 7, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): CNCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XKZUNPNLIDWALE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CNCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: XQPKHJMNVKXCEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](N3C(=O)c4ccccc4CS3(=O)=O)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: RDIMRITYGMALBP-GARJMBETSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 506.59, ALogP -0.85, HBA 7, HBD 4, PSA 177.2, QED 0.3
Compound (SMILES): CCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: WMMUIXDZXLXJOG-AKSMSUJOSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 566.68, ALogP -0.15, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FPJLTHNGOJRXMU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.14, ALogP 1.05, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1
InChIKey: MBKXTRZDNQFIJG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 203.22, ALogP 0.36, HBA 4, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: CSAFQHHGNGUQOL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.19, ALogP 1.23, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)OC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: LTAGZCYOFQTLMY-AKSMSUJOSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 566.68, ALogP -0.16, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2[C@@H]3CC[C@H]2C[C@@H](OC(=O)Cc2ccccc2)C3)cc1
InChIKey: CDEDFQWPEOWSMZ-PMOLBWCYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 442.54, ALogP 3.17, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccc(OC)c3)nn12
InChIKey: CVFTYEHUWFKCFO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: ZDSNOVLUMAMDNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.16, ALogP -0.16, HBA 4, HBD 3, PSA 115.28, QED 0.65
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XSBZIZCYSOMMSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 441.49, ALogP -0.85, HBA 7, HBD 5, PSA 190.55, QED 0.35
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NC(=O)CNC(=O)CN)cc1
InChIKey: WIXIWLDQHOAOLL-UNOMPAQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.52, ALogP -2.57, HBA 10, HBD 4, PSA 208.7, QED 0.34
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl
InChIKey: UTOKQYCFEAMQLH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.63, ALogP 0.92, HBA 5, HBD 2, PSA 109.54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NO
InChIKey: CDRGZNIXJYUKQP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): CCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: XKRCQOZGDQGEMQ-RLMGTGONSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 530.62, ALogP 4.92, HBA 6, HBD 2, PSA 97.33, QED 0.38
Compound (SMILES): CCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CYQBVFDRBABGPW-SUXHPXSNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 516.59, ALogP 4.53, HBA 6, HBD 2, PSA 97.33, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MYFOQMDKPWDPGC-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase expressed in CHO cells
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.96, ALogP 3.52, HBA 5, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: JTCSNSBWIPRQIB-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 446.5, ALogP 3.01, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: AUIKJLRMPLDORG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 334.22, ALogP 0.55, HBA 4, HBD 3, PSA 95.5, QED 0.25