lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(Cl)cc1
InChIKey: FGNDDXTVXSKQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampal membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.95, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): C/C=C/COc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: QQJKIZQTUBPYEK-VOTSOKGWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 561.66, ALogP 5.79, HBA 9, HBD 1, PSA 125.42, QED 0.24
Compound (SMILES): COc1cc(CCc2ccc(NC(=O)c3ccc(C)cc3O)cc2)ccc1O
InChIKey: DPILTSFMZDRXQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.44, ALogP 4.45, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: KIZDYPJUNGZRCV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.42, ALogP 3.41, HBA 8, HBD 0, PSA 74.41, QED 0.46
Compound (SMILES): CCn1nc(Cc2ccc(Oc3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: MEIWEAHNGJVULN-NXLXXTAESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 678.89, ALogP 8.35, HBA 6, HBD 1, PSA 70.83, QED 0.16
Compound (SMILES): CCn1nc(Cc2ccc(Oc3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VZEOWSJFLSQSHL-MKJJNCKNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 652.86, ALogP 7.82, HBA 6, HBD 1, PSA 70.83, QED 0.18
Compound (SMILES): CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: UTVKHQZZUQTDQT-HTGHOQDLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 571.74, ALogP 5.51, HBA 6, HBD 1, PSA 85.39, QED 0.35
Compound (SMILES): CCn1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VIENJCFWEDWDHW-RMRIFHTGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 696.75, ALogP 8.06, HBA 5, HBD 1, PSA 61.6, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: WSCADJXHCWOAEO-IFMCOSRBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 696.75, ALogP 8.06, HBA 5, HBD 1, PSA 61.6, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: SNRZRTRNGQJTPZ-BCAOEVRMSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 774.92, ALogP -2.55, HBA 10, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YSPYREJETFBZLO-CBUBZBNCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 724.91, ALogP -2.45, HBA 9, HBD 10, PSA 328.83, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VTCAOHKKCYBXDB-QJKSWXJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 790.97, ALogP -2.01, HBA 10, HBD 12, PSA 357.85, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SCMSMSCMAVVGFP-QJKSWXJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 731.9, ALogP -0.56, HBA 9, HBD 9, PSA 284.66, QED 0.05
Compound (SMILES): CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RLMKPCDGHIJQNP-LKQHQURMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 601.77, ALogP 5.52, HBA 7, HBD 1, PSA 94.62, QED 0.31
Compound (SMILES): Cc1cccc(S(N)(=O)=O)c1
InChIKey: NVZINPVISUVPHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: YLKKGKFXUDRSAO-HZXANJHJSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 665.75, ALogP -0.74, HBA 9, HBD 8, PSA 247.83, QED 0.08
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1
InChIKey: AOJJSUZBOXZQNB-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: Luminescent Cell-Based Counter Screen to Identify Non-Cytotoxic Compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2629, AID2659]
Measurement: AC50 = 4399 nM (pChEMBL 5.360000133514404)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(C)(C)CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: KWQUTYNOCXTVHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.62, ALogP 7.44, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)C(C2)N(CC2CC2)CCC314
InChIKey: WSLMJRMDWOYIDB-FKKYHJNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 5127 nM (pChEMBL 5.289999961853027)
Descriptors: MW 487.62, ALogP 4.83, HBA 4, HBD 2, PSA 49.52, QED 0.47
Compound (SMILES): O=C(NO)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: HCKYIMJMJTUVAP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 281.7, ALogP 0.99, HBA 3, HBD 4, PSA 94.22, QED 0.38
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCCF)C[C@@]3(O)C1C5
InChIKey: PXKNNIADRAABBC-RFTKNZGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.51, ALogP 3.63, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccc(-c3ccccc3)cc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: PCAPSCAFNCUGDE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.57, ALogP 5.37, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): Cc1ccc(OCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: CULHDTXRYAAQLN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 7275 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.37, ALogP 4.8, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): COc1ccc(P(=O)(OCC2CCCCC2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: KMYAHTGTYRRWEK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 458.5, ALogP 4.04, HBA 5, HBD 2, PSA 88.1, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: MDTAKMHHAHITNR-ONPYCXCXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 560.76, ALogP 6.03, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RLYXXIQMNMOLJZ-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 547.5, ALogP 6.07, HBA 3, HBD 2, PSA 74.85, QED 0.25
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccccc12
InChIKey: QNFWERYZJLBANZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 1.63, HBA 4, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YYQQCCCNHSMMAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NEKNFURZHOMGBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.38, ALogP 3, HBA 6, HBD 6, PSA 173.26, QED 0.32
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: LYGAMWGAJBJZIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Fc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: YFVSLEQKBSXQGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 403.54, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: KQAUZBBJUMKUBZ-AMLGIXIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.58, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br
InChIKey: HMIVSRRWRYUMJJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 473.33, ALogP 3.92, HBA 8, HBD 1, PSA 99.89, QED 0.58
Compound (SMILES): Cc1cc2c(cc1CCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: LBPJEBLOIGXYMG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 8895 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.38, ALogP 4.43, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S
InChIKey: CIBWTVPKMCZJJE-XGICHPGQSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against Serine protease chymotrypsin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 350.38, ALogP 2.71, HBA 7, HBD 0, PSA 81.91, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-SYEBVZJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro competitive binding versus [3H]citalopram in murine kidney cells transfected with cDNA for human serotonin transporter (SERT)
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=CN[C@@]12Cc3c(n(CCCF)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: OGZRDZOVPFECSZ-FKKYHJNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.6, ALogP 4.16, HBA 5, HBD 2, PSA 66.73, QED 0.48
Compound (SMILES): Fc1ccc(CN2CCC(CNOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VXIRNZHRQNADGN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.53, ALogP 5.35, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PAHPPCVLEUXOFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 478.66, ALogP 5.47, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZGZJTXGRYISTHO-ZSWAADIUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1993.46
Compound (SMILES): NC1=NC2(CCN(C(=O)c3ccsc3)CC2)Nc2cccc(F)c21
InChIKey: FHRCQQIVIJAXMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 344.42, ALogP 2.65, HBA 5, HBD 2, PSA 70.72, QED 0.84
Compound (SMILES): O=c1cc(-c2ccn3c(-c4ccccc4)cnc3c2)ccn1CCCN1CCCCC1
InChIKey: JPWAQYSLKMIFOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Intrinsic potency against VEGF stimulated KDR phosphorylation
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.54, ALogP 4.71, HBA 5, HBD 0, PSA 42.54, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)csc2CC(=O)O)cc1
InChIKey: XCNOLPZPOYQZHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 4.25, HBA 4, HBD 1, PSA 71.44, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCCC(=O)O
InChIKey: XVDABPCFDHXLLB-ZXNYFWILSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 624.68, ALogP 2.44, HBA 7, HBD 4, PSA 171.21, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCC(=O)O
InChIKey: KWCLJFRSRRDUSQ-BXBRYHBFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 610.66, ALogP 2.05, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1
InChIKey: XQQZRZPTLJNMLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.39, ALogP 2.95, HBA 9, HBD 2, PSA 148.65, QED 0.45
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2CCc2ccc3c(c2)OCO3)c1Br
InChIKey: MBZRSMYFGWYSRU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.35, ALogP 4.12, HBA 7, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): C/C(=C1/SC(=S)N(CC(=O)O)C1=O)c1ccc(-c2ccccc2)cc1
InChIKey: ODHNFKPWOWACHA-ATVHPVEESA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against Serine protease chymotrypsin
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 369.47, ALogP 4.03, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: SOLYWHPCUILIER-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 124.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.6, ALogP 4.58, HBA 4, HBD 3, PSA 60.52, QED 0.53
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: RPOLGBPKNUMVDY-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 671.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.6, ALogP 4.49, HBA 4, HBD 2, PSA 49.52, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIKey: AQGRVUSIDHAVKU-GDWCLCACSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by strand transferrin vitro assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.3, ALogP 1.18, HBA 7, HBD 6, PSA 146.77, QED 0.37
Compound (SMILES): N=C(N)c1c[nH]c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: BFSJARPMQDCRGO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.52, ALogP 3.1, HBA 3, HBD 3, PSA 103.04, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: FWWHAAGOCFCRFY-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.53, ALogP 6.52, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1
InChIKey: SYBIKAPEJWFEAV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.39, ALogP 2.6, HBA 5, HBD 2, PSA 94.51, QED 0.79
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIKey: GROLIDJOEMLLED-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.4, ALogP 2.46, HBA 5, HBD 2, PSA 94.51, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1
InChIKey: IBPZVDLKMJYZON-KKGVWULHSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 686.75, ALogP 3.32, HBA 8, HBD 3, PSA 160.21, QED 0.2
Compound (SMILES): CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1O
InChIKey: NNRAQSNXAOYDHG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.41, ALogP 3.47, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIKey: KVTYWHGIZSCFLG-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 470.52, ALogP 5.55, HBA 7, HBD 3, PSA 130.36, QED 0.22
Compound (SMILES): O=C1Oc2ccccc2C(O)C1C(c1ccccc1)C1C(=O)Oc2ccccc2C1O
InChIKey: KWMIMNUPHMEHAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by strand transfer in vitro assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 416.43, ALogP 3.31, HBA 6, HBD 2, PSA 93.06, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: LQPUQCAPJTUCIA-YOEHRIQHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.42, ALogP 1.07, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): NNC(=O)c1ccccc1S
InChIKey: HEEFKHNBQNJSOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by integration method (experiment 1)
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 168.22, ALogP 0.58, HBA 3, HBD 3, PSA 55.12, QED 0.25
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1O
InChIKey: GMKXQIDJHZSYRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 288.33, ALogP 1.76, HBA 4, HBD 4, PSA 78.43, QED 0.5
Compound (SMILES): CCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: LIHFRDUKHROKTG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for inhibitory activity against alpha-glucosidase.
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP -1.24, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): CCOP(=O)(c1cccs1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: HFCXLBPJFPHTAN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.38, ALogP 2.54, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)SC1=S
InChIKey: JAIOYVBFXMOSIT-WTKPLQERSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.33, ALogP 2.02, HBA 6, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): CCOP(=O)(c1ccc(N)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: XRIFBRFEZLXEFP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.37, ALogP 2.06, HBA 5, HBD 3, PSA 104.89, QED 0.32
Compound (SMILES): CCOP(=O)(c1ccncc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RLVHPDACJUGNSL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.34, ALogP 1.87, HBA 5, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: YRINJANLFJZAOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.55, ALogP 5.95, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): C/C=C/c1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-DKIAHMRJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [3H]WIN-35428 as radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C/C=C\c1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-REZDNEAFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [3H]WIN-35428 as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: RIDPKPDSZKQZEK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.43, ALogP 2.53, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): O=CN[C@@]12Cc3c(n(CCF)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: FVJKGTJAWSOAJN-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.58, ALogP 3.77, HBA 5, HBD 2, PSA 66.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C(=O)NO)c1ccccc1
InChIKey: XVXXOYBXUAACNT-YWZLYKJASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.45, ALogP 2.25, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)NO
InChIKey: AIDZFVBIMNVQQY-LBPRGKRZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.33, ALogP -0.21, HBA 4, HBD 4, PSA 114.53, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: MAYZCMPFYBSQGF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for inhibitory activity against alpha-glucosidase.
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 427.67, ALogP 4.22, HBA 5, HBD 5, PSA 92.95, QED 0.16
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)cc(-c2ccccc2O)nc1N
InChIKey: DRXDUHAQLNLLGY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.42, ALogP 3.22, HBA 7, HBD 3, PSA 138.33, QED 0.56
Compound (SMILES): CCCOc1ccc(CC2CCC(=O)NC2=O)cc1
InChIKey: KWUVWHJFWBPGOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.32, ALogP 2.07, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCn1nc(-c2ccc(CN)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: YJMFAXOJBXHJLD-GTXBZULCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 583.82, ALogP 5.96, HBA 6, HBD 2, PSA 87.62, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: MORJMHJAQOQPJB-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.53, ALogP 0.94, HBA 5, HBD 5, PSA 161.9, QED 0.29
Compound (SMILES): O=C(NO)/C(CC(=O)c1ccc(O)cc1O)=N\O
InChIKey: JKYBEBNHZKPBNE-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by 3'-processing in vitro assay (experiment 2)
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 254.2, ALogP 0.01, HBA 7, HBD 5, PSA 139.45, QED 0.17
Compound (SMILES): CCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: FXJBVMOREQVERO-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for inhibitory activity against alpha-glucosidase.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.35, ALogP -0.46, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: BSBAARDUXYFUGY-FKKYHJNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 5191 nM (pChEMBL 5.289999961853027)
Descriptors: MW 469.63, ALogP 4.88, HBA 4, HBD 2, PSA 49.52, QED 0.54
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CCN(CC1)CC2
InChIKey: MITDQFYCYRHNBC-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.56, ALogP 5.92, HBA 3, HBD 2, PSA 65.2, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(CC(=O)O)c2-c2ccc(F)cc2)cc1
InChIKey: XKLSNKUJTAOKGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 4.25, HBA 4, HBD 1, PSA 71.44, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCC2=CCCc3c(OC)cccc32)CC1
InChIKey: GNEXYDKXZDQGAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): C[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FYJZCIXAWTVIOU-IUCAKERBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 279.3, ALogP -0.13, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(NCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: JCKQMQMMZHMRFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound was evaluated for the binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1
InChIKey: BRHQRTARBDMZRP-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 268.32, ALogP 2.32, HBA 7, HBD 1, PSA 94.94, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/CCN2CCN(CC/N=C/c3cccc([N+](=O)[O-])c3O)C2c2cccc([N+](=O)[O-])c2O)c1O
InChIKey: XGIUKPGAMWNKBH-LPHFKDDMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 593.55, ALogP 3.38, HBA 13, HBD 3, PSA 221.31, QED 0.16
Compound (SMILES): O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIKey: KTOSNPAYUHDROQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 512.21, ALogP 2.2, HBA 14, HBD 2, PSA 333.44, QED 0.36
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccs2)[C@H](O)C[C@@H]1O
InChIKey: KVSLCHMLOXAYQJ-JRACIQGZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.61, ALogP 3.76, HBA 6, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(/C=C/I)cc1)N2
InChIKey: GZWPHROGQGOESZ-PHHAAFCNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro competitive binding versus [3H]-citalopram in murine kidney cells transfected with cDNA for human serotonin transporter (SERT)
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C1CCCCC1)C1CCCCC1
InChIKey: VXKJDJXYEUSNAZ-WMXVFIPBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was evaluated for its inhibitory activity against human neuropeptide Y1 receptor expressing SK-N-MC cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1727.01
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O.O=C(NNCC(O)COc1ccccc1)c1ccccc1O
InChIKey: HRACVTOGXXISEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by strand transfer in vitro assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 574.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIKey: NHIQJWMLLFFTCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): C=C(c1ccc[nH]1)N(C)Cc1ccccc1
InChIKey: UBPBOEOYYZRWQS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 212.3, ALogP 3.12, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1cccn1C
InChIKey: MTFNELINJFNIGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 246.28, ALogP 2.44, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
InChIKey: VICXPDHKANRRSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Intrinsic potency against VEGF stimulated KDR phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.58, ALogP 3.75, HBA 5, HBD 0, PSA 57.92, QED 0.47
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(F)cc1
InChIKey: DYHAUIVJTSSYRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.26, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc[nH]1
InChIKey: ISDNXPQCMNXNMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 218.23, ALogP 2.08, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C2\CCCc3ccccc32)CC1
InChIKey: NWZQVOAMBHTGNW-SRZZPIQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)C(=O)NO)C(=O)N(C)C
InChIKey: AWCFKZLKKUVLGN-KFJBMODSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 323.35, ALogP -0.33, HBA 5, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: PUETUDUXMCLALY-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.42, ALogP 2.12, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-CVEARBPZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): Nc1ccccc1C(=O)NNC(=O)c1ccccc1O
InChIKey: ZELPKRZUDOCMIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.28, ALogP 1.05, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VQHQPYCQKWFGNA-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.67, ALogP 2.59, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IHNPFECGPDEUPE-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 582.65, ALogP 2.2, HBA 6, HBD 6, PSA 191, QED 0.18
Compound (SMILES): CCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: UPZUHYMBTUUPML-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for inhibitory activity against alpha-glucosidase.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.4, ALogP 0.32, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): C[C@H](C(=O)NO)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: RNNMDWQPJWMEIA-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 394.41, ALogP 3.31, HBA 3, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): O=C(CN(CCc1ccccc1)P(=O)(c1ccccc1)c1ccccc1)NO
InChIKey: OWBJNSLROHEGOK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 394.41, ALogP 2.97, HBA 3, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(F)c2)[C@H](O)C[C@@H]1O
InChIKey: YTZPMGSDIYCPCW-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.57, ALogP 3.84, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(c1ccccc1F)N1Cc2ccccc2CC1C(=O)NO
InChIKey: PIHNCDLSZQOOPU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2COc2ccc3c(c2)OCO3)c1Br
InChIKey: PSJPXXLGYRBSEJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 473.33, ALogP 3.92, HBA 8, HBD 1, PSA 99.89, QED 0.58