lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C1CN=C(CCc2ccccc2)S1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CRIJAXYSHKSTJF-MOZVBDIPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 527.73, ALogP 6.78, HBA 4, HBD 2, PSA 66.48, QED 0.34
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of His-tagged human PRAK expressed in Sf9 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1O
InChIKey: GFUKFZXSGYDXIF-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.32, ALogP 4.24, HBA 5, HBD 3, PSA 65.38, QED 0.63
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12
InChIKey: YMQBLRHAACUVFH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 501.95, ALogP 3.67, HBA 8, HBD 2, PSA 126.65, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: WTIMYTIFDDIBIP-DBKYNLIOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Functional inhibition of ET-1 induced [Ca2+] increase in human Girardi heart (hGH) cells, which express Endothelin B receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 580.73, ALogP 3.82, HBA 5, HBD 5, PSA 167.42, QED 0.26
Compound (SMILES): CN(c1c(C(=O)NO)cnc2ccccc12)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: RAOAFDPXSFVLJD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 450.48, ALogP 3.37, HBA 7, HBD 2, PSA 121.72, QED 0.34
Compound (SMILES): O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type human TTR denominated hormone binding site expressed in Escherichia coli by direct fluorescence titration method
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): OB(O)c1cc2ccccc2s1
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 178.02
Compound (SMILES): COc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: RSQUIUVSFKAGNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.46, ALogP 2.95, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity at human recombinant DOT1L catalytic domain amino acid (1 to 472)-nucleosome complex by isothermal titration calorimetric assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc(C#Cc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: KOQCZRWUQXZQNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: YVCCSPPDNARUOV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.46, ALogP 2.95, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: KEQBCFCIEHXSDW-NDEPHWFRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 520.59, ALogP 5.97, HBA 3, HBD 1, PSA 84.4, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: LPIARALSGDVZEP-SJVNDZIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.53, ALogP -0.76, HBA 7, HBD 6, PSA 191, QED 0.19
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: ZXBPOEANGCIFEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.38, ALogP 1.85, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): N/N=c1\[nH][nH]/c(=N\N)c2ccccc12
InChIKey: VQKLRVZQQYVIJW-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 190.21, ALogP -0.96, HBA 4, HBD 4, PSA 108.34, QED 0.32
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: GHBCIXGRCZIPNQ-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of human AT2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LQSJMSFERWVWGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 3, PSA 133.58, QED 0.57
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
InChIKey: UYNCFCUHRNOSCN-FYYLOGMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 3.68, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: JQUDVRQNCIBTMP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 3, PSA 133.58, QED 0.57
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): COc1ccc(CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: SXJCFBANUYLDDS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 330.39, ALogP 2.04, HBA 6, HBD 3, PSA 124.35, QED 0.63
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: XASTWVYEZMRCAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.46, ALogP 3.59, HBA 6, HBD 2, PSA 96.28, QED 0.64
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase catalysis (5-LO) in sonicated rat basophilic leukemia cell lysate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: GAYSOZKZPOVDSB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: IHKBFCOGKITTAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 330.43, ALogP 3.2, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: PFSOPZHDFBSZSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 358.44, ALogP 2.82, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O
InChIKey: GAFLQIREHJATJD-ZFWGQPRBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.48, ALogP 5.45, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
InChIKey: GAYSOZKZPOVDSB-HZMBPMFUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(Br)cc23)cc1
InChIKey: JAVKQWAQQAGPFN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: RKBUSYPOXPLLLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.36, ALogP 1.46, HBA 6, HBD 3, PSA 124.35, QED 0.71
Compound (SMILES): COc1ccc(OCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: XSIRJSGFRAEBEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.47, ALogP 3.04, HBA 7, HBD 3, PSA 133.58, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XDNAXXIOBHFZDQ-PKWKGPSUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Functional inhibition of ET-1 induced [Ca2+] increase in human Girardi heart (hGH) cells, which express Endothelin B receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 632.6, ALogP 4.47, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: IHHWPKHCZVGDIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 360.41, ALogP 2.26, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: UMBVAPCONCILTL-MRHIQRDNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 502.48, ALogP -2.39, HBA 8, HBD 7, PSA 245.37, QED 0.11
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: NVQUYHFBHXGQLL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.5, ALogP 4.17, HBA 7, HBD 2, PSA 121.72, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(F)(F)F)cccc23)cc1
InChIKey: AXTUTMYETKQSJS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: NKZQXGVLDOUMQF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.5, ALogP 4.47, HBA 6, HBD 2, PSA 112.49, QED 0.29
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-QYEPPTMMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): COc1ccc(OCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: CHCXLVNXKKMMBE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 374.44, ALogP 2.65, HBA 7, HBD 3, PSA 133.58, QED 0.51
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN2CCC[C@H]12
InChIKey: GAYSOZKZPOVDSB-QMTHXVAHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)n1c(=O)n(C(=O)CC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: DKNCSSURJOYOSO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The ability to inhibit [3H]prazosin binding to Alpha-1 adrenergic receptor in rat whole brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.24, QED 0.86
Compound (SMILES): C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: ATNZXIACLONSSN-RFQIPJPRSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat sorbitol dehydrogenase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): COc1ccc(OCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: ALDCXILJAYAUTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 346.39, ALogP 1.87, HBA 7, HBD 3, PSA 133.58, QED 0.59
Compound (SMILES): COc1ccc(OCCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: GWFSIQAFBODUBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.5, ALogP 3.43, HBA 7, HBD 3, PSA 133.58, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: UICCGUSKKDLVIN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.49, ALogP 1.62, HBA 8, HBD 2, PSA 126.65, QED 0.34
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccncc4)cc3)c12
InChIKey: XQRSTZJAXGSSTI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 468.5, ALogP 2.41, HBA 9, HBD 2, PSA 139.54, QED 0.32
Compound (SMILES): O=C(NO)c1cnc2cc(C(F)(F)F)ccc2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DCZIFTAWIUHEEC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 578.57, ALogP 5.83, HBA 6, HBD 2, PSA 112.49, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4cccs4)cccc23)cc1
InChIKey: XPLPBRFYVPFHDL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 546.63, ALogP 4.88, HBA 8, HBD 2, PSA 121.72, QED 0.21
Compound (SMILES): COc1ccc(OCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: NNYBKFNWRMTXCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 332.36, ALogP 1.48, HBA 7, HBD 3, PSA 133.58, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)(C)C)cccc23)cc1
InChIKey: NYEXRVCCRODWLT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.62, ALogP 5.06, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3snc(C)c23)cc1
InChIKey: ZAXFGRVMMQJZLL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.51, ALogP 2.35, HBA 8, HBD 2, PSA 121.72, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3onc(C)c23)cc1
InChIKey: FHAJCDXKKGQJQW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.44, ALogP 1.88, HBA 8, HBD 2, PSA 134.86, QED 0.34
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alphaIIb-beta3 vitronectin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)C)cccc23)cc1
InChIKey: JMTSRJRSBJJBGP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 505.6, ALogP 4.88, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1
InChIKey: ZORDGSDKVXISJV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 494.53, ALogP 3.16, HBA 8, HBD 2, PSA 130.95, QED 0.28
Compound (SMILES): Cc1ccc(N2CCN(CC[C@@H]3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-NRFANRHFSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: In vivo binding affinity was evaluated against Alpha-2 adrenergic receptor
Measurement: Ki = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZFZPJDFBJFHYIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 440.61, ALogP 3.91, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc23)cc1
InChIKey: DCWUWJBJOHDJGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): O=C(O)c1ccc(O)c(O)c1
InChIKey: YQUVCSBJEUQKSH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): CCc1cccc2c(N(Cc3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12
InChIKey: OMMFNEZCURCLPN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 491.57, ALogP 4.32, HBA 6, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): C=Cc1cccc2c(N(C)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12
InChIKey: JXIIDVGEPSOIKK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.46, ALogP 2.83, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Cc4ccccc4)cccc23)cc1
InChIKey: KGVROUUAKSRCEI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 554.63, ALogP 4.74, HBA 7, HBD 2, PSA 121.72, QED 0.2
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: KQYGUXCNMQFLRN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.52, ALogP 2.4, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.64, ALogP 3.54, HBA 5, HBD 1, PSA 91.54, QED 0.72
Compound (SMILES): COc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LUBRVLUNYNBWGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.43, ALogP 2.72, HBA 6, HBD 3, PSA 124.35, QED 0.58
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: PTAXYASOBQJNTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: KWWNNPAPYSJGQH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 544.59, ALogP 3.65, HBA 9, HBD 2, PSA 139.54, QED 0.22
Compound (SMILES): COc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: FDATUBLGQYKORE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2cnn3-c2ccccc2)cc1
InChIKey: GTRSMAWFAMXNCF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 530.57, ALogP 3.34, HBA 9, HBD 2, PSA 139.54, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: TVRLHUWRJSTBAB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.52, ALogP 2.19, HBA 9, HBD 2, PSA 139.54, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1
InChIKey: DWBZTKJXPJGGSU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.49, ALogP 2.59, HBA 7, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): COc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: LJRZTUYWOPFKKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 344.42, ALogP 2.43, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: CIUYZEMTWPMSNU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 2.24, HBA 6, HBD 3, PSA 124.35, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: RPOHBDSRTDJNFN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): O=C(O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(C(F)(F)F)cc23)cc1
InChIKey: BYFPJSOGSJVRJE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4ccccc4)cccc23)cc1
InChIKey: JRKVJTDYMGJJAK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 540.6, ALogP 4.82, HBA 7, HBD 2, PSA 121.72, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: GKDAXRUOVHMLSA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 543.4, ALogP 3.92, HBA 7, HBD 2, PSA 121.72, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: ULIBGNMOWDICPU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.31, ALogP 2.95, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(I)cccc23)cc1
InChIKey: ZYBCZOFEUHHWME-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 590.4, ALogP 3.76, HBA 7, HBD 2, PSA 121.72, QED 0.19
Compound (SMILES): COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1
InChIKey: HDDSHPAODJUKPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.36, ALogP 3.89, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: HKBQMUGJGVGZIB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against serine protease Tissue type plasminogen activator
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.59, ALogP 0.82, HBA 6, HBD 4, PSA 150.38, QED 0.33
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccc1
InChIKey: DTLIDYQJLOBQPK-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alphaIIb-beta3 vitronectin receptor
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 416.52, ALogP 4.86, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC1CCC3N1
InChIKey: ZUBTZRPXJLZWKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.52, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: SWEUQJQJCWSLBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.44, ALogP 5.17, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 276.21, ALogP 3.21, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: LNJHASBKWJLOSC-ZQUSMLRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor mu 1 in COS-7 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 649.74, ALogP 2.96, HBA 8, HBD 5, PSA 138.72, QED 0.29
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HBUBKKRHXORPQB-UUOKFMHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: VFPYMAAKRGRXBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.47, ALogP 5.56, HBA 2, HBD 1, PSA 36.1, QED 0.44
Compound (SMILES): CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CMAAJKFJPMUHEN-ZTALTGERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 671.88, ALogP 7.72, HBA 9, HBD 2, PSA 94.72, QED 0.11
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: SCMLRESZJCKCTC-KMYQRJGFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 615.78, ALogP 6.16, HBA 9, HBD 2, PSA 94.72, QED 0.21
Compound (SMILES): CCOCc1ccc2c(c1)c1c3c(c4c5cc(COCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: CVXZWDPKRAIHOI-KMYQRJGFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 583.64, ALogP 4.73, HBA 9, HBD 2, PSA 113.18, QED 0.27
Compound (SMILES): COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIKey: NFGXHKASABOEEW-LDRANXPESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.48, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(F)cc3)c12
InChIKey: UQNGOLQNCCYWJR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.4, ALogP 1.36, HBA 7, HBD 2, PSA 117.42, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3snc(C)c23)cc1
InChIKey: CBFHYDZLOMACOM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 485.55, ALogP 2.92, HBA 9, HBD 2, PSA 134.61, QED 0.3
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: CFBZFBMYIQZREO-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: In vitro inhibitory activity against serine protease Urokinase
Measurement: Ki > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 457.53, ALogP 1.14, HBA 8, HBD 2, PSA 160.37, QED 0.18
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4
InChIKey: SIHPNVHZKXZMMW-DBGXEVAWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.83, ALogP 6.94, HBA 9, HBD 2, PSA 94.72, QED 0.19
Compound (SMILES): COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: MDAFGVXLBFQEJH-OJXBSAKDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 555.59, ALogP 3.95, HBA 9, HBD 2, PSA 113.18, QED 0.32
Compound (SMILES): CCCN(CCC)C1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human wild type D3 receptor expressed in human HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3onc(C)c23)cc1
InChIKey: ZZVSRSRVYMQUCW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.48, ALogP 2.45, HBA 9, HBD 2, PSA 147.75, QED 0.31
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-OAQYLSRUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: In vivo binding affinity was evaluated against Alpha-2 adrenergic receptor
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
InChIKey: QXSLSLICSJPAFZ-WNSKOXEYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity by cotransfection assay against human Progesterone receptor in T47D cells
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 369.46, ALogP 5.71, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-FATZIPQQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity by cotransfection assay against human Progesterone receptor in T47D cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(Cl)cc1-3
InChIKey: IDGIKWDCKXJAES-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.84, ALogP 6.07, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against recombinant Escherichia coli dihydrofolate reductase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COC(=O)COc1c(C)cc(-c2nn(C)c(=O)c3ccccc23)cc1C
InChIKey: FDJBYAHLPYLRKD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 352.39, ALogP 2.77, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): Ic1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IWHNPLGMXINDSW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]norepinephrine uptake at the rat norepinephrine transporter.
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 511.45, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: GTBRQIOYGMBQQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: RSPXQWLZLVDDAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: OVIZCQBEPZRBDB-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human glucocorticoid receptor expressed in SF-12 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(C(O)c2ccccc2)cc1
InChIKey: SCDTVKKBOXTTSJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.56, ALogP 3.69, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: LEJRLSZVESQKJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity was evaluated using [3H]WIN-35428 (radioligand) on Cloned human Dopamine transporter expressed in HEK cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C(c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1)c1cc[n+]([O-])cc1
InChIKey: SMWGTYPHHCYQHB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.53, ALogP 2.47, HBA 6, HBD 2, PSA 127.48, QED 0.15
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: LQNNJMYUCBDMHA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.56, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: SYAAEFMNVNGONW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.54, ALogP 3.84, HBA 5, HBD 2, PSA 100.54, QED 0.28