lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C/c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIKey: IXFGZAXVTMBUTB-OWBHPGMISA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: BDYFZQDNIIZQQW-JSRHHAARSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 711.87, ALogP 2.65, HBA 7, HBD 4, PSA 163.01, QED 0.13
Compound (SMILES): CCCCCCCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QUIDRRLYQSJQMX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 674.78, ALogP 6.42, HBA 5, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XYZHDRSTLPUTBX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 716.78, ALogP 6.46, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RZDDQWJXBRPPTM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 636.71, ALogP 4.77, HBA 6, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AMUGNOPZMAZKFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 604.64, ALogP 4.47, HBA 5, HBD 5, PSA 163.61, QED 0.13
Compound (SMILES): CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YGJTUEISKATQSM-USWFWKISSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human reticulocyte 15-lipoxygenase-2 by UV-visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2[C@@H](O)CC1N2C
InChIKey: QDTQQCFRNAKULP-NNGLDNROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): CCOC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: WPSZKOIIDITBPV-NHMWQASMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 358.27, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: WYYVIFHQMYJLJN-MZBLVXSRSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 693.93, ALogP 2.11, HBA 9, HBD 6, PSA 183.32, QED 0.15
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Effective concentration in vitro against rabbit urethra Alpha-1 adrenergic receptor
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: HNNLSZAQRSQVDA-OBWLXNIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional biological activity for mu opioid receptor was determined in vitro, on guinea pig ileum (GPI).
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 738.89, ALogP -0.73, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): COc1cccc2c1CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: GBKQROVUDBQXSU-RZXYJJLSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibition of cleavage of the chromogenic substrate by human enzyme trypsin
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-AKSMSUJOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human enzyme trypsin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: GXVFHVRMEQNXBP-GARJMBETSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human enzyme trypsin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCOCc1ccccc1)CC(=O)NO
InChIKey: MJERYQQJZATKQA-RTWAWAEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 (potent inhibitor)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 441.53, ALogP 1.97, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1
InChIKey: RPZCFPLDPHTRPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn protein kinase
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 453.96, ALogP 5.05, HBA 7, HBD 4, PSA 99.17, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: MGQVKBCOMTVQOO-GNUCVDFRSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory constant of compound against Cell division cycle 25 was determined
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.59, ALogP 6.99, HBA 4, HBD 3, PSA 90.39, QED 0.21
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: CJGRPCBFIYJMOR-WWNGRIQCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 481.39, ALogP 5.99, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CC(C)=CCc1c(Cl)cc(Cl)c2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: FIGXHPJXGJVIHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory constant of compound against Cell division cycle 25B was determined using mFP as a substrate
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.24, ALogP 4.85, HBA 4, HBD 3, PSA 90.39, QED 0.4
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase in rat cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)cc1)C(=O)N2
InChIKey: GWWWFPNOJLCQSC-PTNGSMBKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c(C)c1C
InChIKey: HKJUJLRPOAIDLV-ZROIWOOFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): O=C1Nc2cc(F)ccc2/C1=C/c1ccc[nH]1
InChIKey: JFVLMRYDPQMRFA-XFFZJAGNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.23, ALogP 2.65, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)cc(Br)c32)C[C@@H](C)N1
InChIKey: AWGCWPDDAIECKI-ZIAGYGMSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.16, ALogP 6.15, HBA 3, HBD 1, PSA 20.2, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-YNIJNJSISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KGENNXUISWGQKL-ZDRDUBIJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 864.01, ALogP 2.29, HBA 9, HBD 10, PSA 285.22, QED 0.06
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: RVCSRPVACXMJEL-BHVANESWSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against human NMB receptor was determined
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 593.82, ALogP 7.95, HBA 3, HBD 4, PSA 98.91, QED 0.15
Compound (SMILES): CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: CCFZIYLSHQCVQI-ZROIWOOFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.69, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory constant of compound against Cdc25B phosphatase was determined using mFP as a substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-ZGTCLIOFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-KAYWLYCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory constant of compound against Cell division cycle 25B was determined using mFP as a substrate
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: FEISFUIEFYIRAS-FLIBITNWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.38, ALogP 3.96, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: KRYNNRXFWOEDRQ-JYRVWZFOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc(Br)cs1
InChIKey: ONXUHKXDKGXHFK-WDZFZDKYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1sccc1Br
InChIKey: ZGCKMTQNGWQKEN-CLFYSBASSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AFDXUTWMFMAQJO-PMERELPUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1
Measurement: IC50 = 3697.15 nM (pChEMBL 5.429999828338623)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1
InChIKey: KSSPHFGIOASRDE-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 451.45, ALogP 3.28, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-ALDIRDDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIKey: NNFUWNLENRUDHR-HKBQPEDESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Antagonistic activity against labelled Bombesin receptor bb2 binding sites in rat cerebral cortex by using [125I]- [Tyr] bombesin in presence of NMB; 6.5-31
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 584.68, ALogP 5.62, HBA 6, HBD 4, PSA 151.28, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1n[nH]cc1Cl
InChIKey: GWLUGYITWVGWFU-YVMONPNESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.67, ALogP 2.56, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CNc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: LRJOPQDEHYLGQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn protein kinase
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 424.92, ALogP 5.09, HBA 7, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): Cn1cc(Cl)c(/C=C2\C(=O)Nc3ccccc32)n1
InChIKey: CWXPHBALXZAFCS-TWGQIWQCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: RDCSKHKMKUBCAJ-UKTHLTGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(C(=O)O)cc1
InChIKey: YILTUWKDVMACDH-LCYFTJDESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 2.88, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1ccccc1
InChIKey: BVONHINTCXADCU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 708.8, ALogP 4.97, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)COCc1ccccc1
InChIKey: SFORRVNMTYAPLQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 708.8, ALogP 5.49, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: XEFHBSLLSUQSHE-ZROIWOOFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.29, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-PEZBUJJGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against RXR-alpha receptor
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]cnc23)cc1
InChIKey: XQWCSGWUJUEAQM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc(C(C)C)c1O
InChIKey: OHYZPHUXMLDXTQ-NVMNQCDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 355.87, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: SYFAEBVHHBJQER-XFFZJAGNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.68, ALogP 3.16, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Binding affinity to human SRPK1
Measurement: Kd = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): C/C(=C1\C(=O)Nc2ccccc21)c1ccc(N2CCCCC2)cc1
InChIKey: DNHCCOIAADOQFR-HMMYKYKNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: CVNRNJTZYYQYLI-DHDCSXOGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.84, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1cccc(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: YNIKROKUPDMHIM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidney
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 625.82, ALogP 7.89, HBA 6, HBD 0, PSA 63.49, QED 0.18
Compound (SMILES): c1ccc(CNCCOc2cccc3[nH]ncc23)cc1
InChIKey: WYGBVOBBNUHWLX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 267.33, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: BKHJHBMOHZNYEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 335.33, ALogP 3.75, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): NCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YETXSQDQSWLLJR-JJPFLPBXSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibition of spermidine synthase activity was evaluated
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.56, ALogP 0, HBA 11, HBD 5, PSA 171.35, QED 0.31
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1
InChIKey: UDPONPQEXNUGCI-RTBURBONSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioligand from rat brain
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: MMZIPJNBJQJCBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.77, ALogP 4.4, HBA 3, HBD 2, PSA 49.94, QED 0.63
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIKey: MEDYXWWEPBZLAH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidney
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 543.67, ALogP 5.88, HBA 6, HBD 0, PSA 63.49, QED 0.26
Compound (SMILES): Cc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: GGIUXVIFNJVWLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 281.36, ALogP 3.04, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cc(F)ccc32)[nH]1
InChIKey: LIRKGVXMEOVEPG-GHXNOFRVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: NWSAURDZWOHHFM-AUWJEWJLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.73, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: WBDQHTACMQEIFX-PTNGSMBKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 307.39, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: MHJPVIGLQHLUFI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): Fc1ccc(N(CCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: LRJWNYKCDTWXAG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 331.41, ALogP 3.4, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
InChIKey: TWUIGSXFXJPBFN-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at Serotonin transporter using [3H]citalopram as radioligand from rat brain
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 359.46, ALogP 4.18, HBA 3, HBD 1, PSA 18.51, QED 0.83
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: FWFISWZSIAJQSO-LGMDPLHJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: VIZRKWWMIFWRJH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.49, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: FRFBYLIZAQERFO-WQLSENKSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COC(=O)CCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: VRMXPMBMTRWBBB-ZROIWOOFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 2.92, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate membranes
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccco1
InChIKey: PGZGBDVILWVGSF-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(COCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HCCYYUWFQWPMDZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 696.74, ALogP 5.28, HBA 6, HBD 5, PSA 172.84, QED 0.08
Compound (SMILES): CC(C)CC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZGTPJERIIBYCFG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 632.7, ALogP 5.11, HBA 5, HBD 5, PSA 163.61, QED 0.11
Compound (SMILES): CCc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: MFRZHGSWQHNIEA-LCYFTJDESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 3.8, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3cccc(C)c32)s1
InChIKey: WIWNKOJNZFTMRN-FLIBITNWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 287.41, ALogP 4.27, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCC(N2CCCCC2)CC1
InChIKey: LZBBZUWWQMKLNP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidney
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 577.82, ALogP 7.8, HBA 6, HBD 0, PSA 46.42, QED 0.16
Compound (SMILES): OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HPCHCQKXJNQWHO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.59, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1
InChIKey: NICLGLCYSXNRKC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidney
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 509.7, ALogP 6.1, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: RSEXIUPHAVGKPO-GHXNOFRVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYEWWEJMOUDCMM-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.69, ALogP 8.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIKey: WUZIMDSVRIBNNI-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.69, QED 0.43
Compound (SMILES): Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XGYOTQXZXBRBNG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 421.54, ALogP 5.31, HBA 3, HBD 0, PSA 9.72, QED 0.49
Compound (SMILES): Cn1cccc1/C=C1\C(=O)Nc2ccccc21
InChIKey: WSUCIBGSTGQSRL-XFXZXTDPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.52, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIKey: UUKMQWDTHJLSMU-WDZFZDKYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.23, ALogP 2.42, HBA 3, HBD 2, PSA 88.03, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Br)cc2)c2ccccc21
InChIKey: NQKLYDSSGXCLDH-UVTDQMKNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.18, ALogP 3.97, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cccc(Cl)c1
InChIKey: WYBFHVSAXDKMJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 743.25, ALogP 5.63, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IILKLIPGEXMTPN-WFRJPOHTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activation of human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.59, ALogP 6.9, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)[nH]1
InChIKey: ODBURYRLZZGLFM-WQLSENKSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Br)cc1
InChIKey: INAOSTJXLBNFMV-LCYFTJDESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.16, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by ELISA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 346.34, ALogP -3.47, HBA 6, HBD 7, PSA 223.22, QED 0.11
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: OELGWRAGKMPJIK-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human liver PPAR alpha expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 560.28, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cc(Cl)ccc1O
InChIKey: WUXSSALNWBMRKU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 759.24, ALogP 5.33, HBA 7, HBD 7, PSA 203.87, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: YBKIXZLAGGQYMQ-SSARXRJASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MERYKHOGOUEPIA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 602.67, ALogP 4.29, HBA 4, HBD 5, PSA 154.38, QED 0.13
Compound (SMILES): NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UERCGTJUVRFNRO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Binding affinity against matrix metalloprotease-14 MTI-MMP.
Measurement: Ki = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 746.71, ALogP 4.66, HBA 10, HBD 4, PSA 251.33, QED 0.06