lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2O)cc1
InChIKey: WSEWTWAUPHGPDH-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in spectrofluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 526.66, ALogP 3.45, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): CCNC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: YWTKOYWBOSNAGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 410.51, ALogP 4.69, HBA 4, HBD 3, PSA 91.57, QED 0.67
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)C(CC1CC1)CCCCC2
InChIKey: HZGWDBYGMJPEJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.51, ALogP 5.89, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COCCC1CCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: PWRKJCNAIMTCSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.5, ALogP 5.12, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): CCO/N=C(/c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: MTHXVPHSKKLNEE-MKFPQRGTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 562.63, ALogP 4.98, HBA 6, HBD 0, PSA 81.31, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC/C=C1\C[C@@](CO)(COC(C)=O)OC1=O
InChIKey: XPFIYYBMOBDSCJ-NDBMMERVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.66, ALogP 6.58, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C2\CCOC2=O)(CO)OC1=O
InChIKey: BUPJTRCQJZCMHE-VGRIZRBTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.66, ALogP 6.5, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: MIEXWOFJBWQLLQ-GNVQSUKOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.06, ALogP 4.35, HBA 5, HBD 0, PSA 72.08, QED 0.27
Compound (SMILES): COc1ccc2ccn(CCC(C)C)c2c1
InChIKey: UNEBSMWNWRWALZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 217.31, ALogP 3.7, HBA 2, HBD 0, PSA 14.16, QED 0.76
Compound (SMILES): CCCCCCCCCC(=O)OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: IXQPQADYPIEKQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 620.83, ALogP 8.5, HBA 5, HBD 0, PSA 42.01, QED 0.1
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: ZMOPMAIWSBRIMS-FOCLMDBBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.53, ALogP 3.81, HBA 4, HBD 3, PSA 105.27, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: ICPJJEDZYXMUIH-YVBXOHQISA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: The compound was tested for the inhibition of [3H]propionyl specific binding to Cholecystokinin 8 receptor of guinea pig brain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1032.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-YVBXOHQISA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: The compound was tested for the inhibition of [3H]propionyl specific binding to Cholecystokinin 8 receptor of guinea pig brain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1092.24
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccccc1)c1ccccc1)CC2
InChIKey: LSYOVSRREGYGSH-VWLOTQADSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 4.12, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCc1ccccc1)C(C)C)CC2
InChIKey: TYMVLXMAQCKCQG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 3.4, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): C[C@H]1CN(C2CCN(C(=O)c3c(F)cccc3I)CC2)CCN1[C@@H](C)c1ccc(I)cc1
InChIKey: JXAPPEREGABNTD-ROUUACIJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 661.34, ALogP 5.41, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)cc1
InChIKey: DWQFEFYOTLWHML-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in spectrofluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.1, ALogP 4.4, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(OC)nc3C)CC2)CC1
InChIKey: PUXUJRVJBWERSP-MKCFTUBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 572.55, ALogP 5.01, HBA 7, HBD 0, PSA 80.15, QED 0.34
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(OC)cc2OC)cc1
InChIKey: YUSXAXXYSSHTFP-XDHOZWIPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 577.68, ALogP 5.5, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(OC)cc2)cc1
InChIKey: GUMNUIVKTFMZDK-RGVLZGJSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.66, ALogP 5.49, HBA 5, HBD 3, PSA 114.5, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccc(N(C)C)cc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: BNQBPPZAPHYZNI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.14, ALogP 7.11, HBA 6, HBD 3, PSA 86.72, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)ncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ZGNGERRELWGUEN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 546.07, ALogP 6.14, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): Cc1sc(C)c2[nH]c([S+]([O-])Cc3cc(OCC(F)(F)F)ccn3)nc12
InChIKey: QKSKMOOKGHZTRY-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probit analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.42, ALogP 3.89, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): CCc1cn(C)c([C@@H]2Cc3ccccc3N2C(=O)CN)n1
InChIKey: VAWPPECBWNFDLT-AWEZNQCLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 284.36, ALogP 1.57, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): CN(C)CCN1CCc2ccccc21
InChIKey: BNAWSOWKSSIPGW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 190.29, ALogP 1.61, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CCO/N=C(/c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: XTHDDZXLYYZMNX-MKFPQRGTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 546.63, ALogP 5.1, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): CO/N=C(/c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: VPBHREZHCLGHFW-WCTVFOPTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.7, ALogP 3.1, HBA 7, HBD 0, PSA 106.22, QED 0.24
Compound (SMILES): C#CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: LTVDMZKEGDEQLE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 345.44, ALogP 5.43, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCCOc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: NYBDUGRIBLNMBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 275.35, ALogP 3.29, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): CC(=O)NCCc1coc2ccc(OC(C)C)cc12
InChIKey: ZQQQWKMEGVGESW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 261.32, ALogP 2.9, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CCS(=O)(=O)NCCc1coc2ccc(OC)cc12
InChIKey: PDBLZCVXFVOVML-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.35, ALogP 1.92, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCC1CCCCC1)C(C)(C)C)CC2
InChIKey: LINUTILUQQLJPE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 4.17, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(C)C)cc1
InChIKey: GLUOQNSJNVHJGV-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in spectrofluorimetric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 552.74, ALogP 4.87, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)ns4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: SKRDGJMASJEACU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.11, ALogP 6.81, HBA 7, HBD 3, PSA 96.37, QED 0.23
Compound (SMILES): CCCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)n1
InChIKey: WKYWQLLWOORZJL-HNNXBMFYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.39, ALogP 2.34, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3O)CC2)CC1
InChIKey: UDYZLBDATCUMND-KRUMMXJUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 543.51, ALogP 5.01, HBA 6, HBD 1, PSA 78.26, QED 0.41
Compound (SMILES): CN(C)CCNc1ccccc1
InChIKey: FRCVOKAWJJIJHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 164.25, ALogP 1.66, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COc1ccc2c(CCN)c[nH]c2c1
InChIKey: VOCGEKMEZOPDFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): COc1cccc2[nH]cc(CCN)c12
InChIKey: WMBARRJMPVVQEZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): COc1c(OCC(F)(F)C(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1
InChIKey: UJFSIWKHBMCHCN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probit analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.41, ALogP 3.62, HBA 6, HBD 1, PSA 83.09, QED 0.44
Compound (SMILES): C=CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HCASQQRVVZESNK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CCO/N=C(/c1ccc(F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: RKBTUANFFZVZKX-BXVZCJGGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.63, ALogP 4.22, HBA 5, HBD 0, PSA 72.08, QED 0.26
Compound (SMILES): Cc1cccc2ccn(CCC(C)C)c12
InChIKey: GIJQVCQKPVHJBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 201.31, ALogP 4, HBA 1, HBD 0, PSA 4.93, QED 0.71
Compound (SMILES): CNCCCCOc1cccc2ccccc12
InChIKey: JCYQFYGFKORSIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 229.32, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)[C@@H](N)CC(=O)O)c1
InChIKey: FQLSJBIFAGFAMH-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on opioid kappa receptor in guinea pig brain membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 521.45, ALogP 3.57, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1(CO)CCCCC1
InChIKey: ROPMBNKPMSFMNA-NQDKFOQASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.68, ALogP 4.83, HBA 4, HBD 4, PSA 103.45, QED 0.43
Compound (SMILES): CCCOc1ccc2scc(CCNC(C)=O)c2c1
InChIKey: OPNGXXGQMZLORQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.39, ALogP 3.37, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CN(C)CCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: PKBAKDUMOHGJSC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.73, ALogP 4.21, HBA 7, HBD 3, PSA 92.84, QED 0.29
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)C(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: XZMVAZYBOILBEK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 720.68, ALogP 7.11, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc(C)nc3O)CC2)CC1
InChIKey: NSNVDTQEDMRJDI-GDWJVWIDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 557.53, ALogP 5.31, HBA 6, HBD 1, PSA 78.26, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(NCCCc1ccccc1)C(C)(C)C)CC2
InChIKey: BKDJKRNDJKWZFN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 4.23, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1
InChIKey: KCXAFALIAVCQFE-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in spectrofluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.68, ALogP 4.05, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1cccnc1)C(C)(C)C)CC2
InChIKey: NZIZHJZCAHXLKW-OAQYLSRUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 3.19, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C)cc1
InChIKey: GULYNNUGESRUAF-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against recombinant HIV-1 protease using spectrofluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.68, ALogP 4.05, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): COc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1
InChIKey: GXXVNXSXPJGZGT-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probit analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.4, ALogP 3.28, HBA 6, HBD 1, PSA 83.09, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: HJSQTFAEDKLUPO-PDDZESAZSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Ability to displace 1 nM [3H]pCCK-8 from Cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1092.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(N)=O
InChIKey: GDBREXONAMPGBA-FJCMUPJRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]BH-SP as radioligand
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1335.55
Compound (SMILES): CO/N=C(/c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: YQCLAYRIYWYIKH-MKCFTUBBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 548.61, ALogP 4.59, HBA 6, HBD 0, PSA 81.31, QED 0.23
Compound (SMILES): CC1=C(Sc2ccncc2)C2C(=O)NC(N)=NC2N1
InChIKey: DRUJUIJESUAWRA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate Synthase from human recombinant sources
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 275.34, ALogP 0.4, HBA 6, HBD 3, PSA 92.4, QED 0.73
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GGBQHCPYXMONLA-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 553.68, ALogP 5.03, HBA 5, HBD 3, PSA 122.34, QED 0.14
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CIJBLVOZDMZNJK-HMMYKYKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.63, ALogP 5.48, HBA 4, HBD 3, PSA 105.27, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O
InChIKey: XPFIYYBMOBDSCJ-VAPVVLSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.66, ALogP 6.58, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: YYTAMNASXHFOKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 254.29, ALogP 2.55, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): OC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GOGXKAKIFSWUSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 309.41, ALogP 3.07, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCC(=O)NCCc1csc2ccc(CC)cc12
InChIKey: KKNVLYJWTGWAON-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 261.39, ALogP 3.53, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCc1ccc2scc(CCNC(=O)NC)c2c1
InChIKey: SOGBJYMZOQSKKA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 262.38, ALogP 2.94, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NCc1ccccc1)CC2
InChIKey: SSNHBJGTVJIWTN-DEOSSOPVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(F)cc12
InChIKey: TYQUWKMJFQSFJA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.52, ALogP 6.72, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: XKTFIRAURSDPJW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibitory concentration against cystolic phospholipase A2 alpha receptor (c-PLA2 alpha) using coumarin assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.53, ALogP 6.48, HBA 5, HBD 1, PSA 94.6, QED 0.2
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=O
InChIKey: YJSCMXUGMNUEOB-TZIWHRDSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C1=O
InChIKey: OOXINTWWKKLTIQ-CTNGQTDRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.9, ALogP 4.9, HBA 2, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)NO)cc1
InChIKey: UNRFEBNSHUZKHJ-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.37, ALogP 0.04, HBA 6, HBD 3, PSA 124.62, QED 0.53
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIKey: SWPXTIFAGIZWNX-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.51, ALogP 3.49, HBA 3, HBD 2, PSA 81.99, QED 0.56
Compound (SMILES): O=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1)c1ccccc1
InChIKey: IMRWXXAPWNPDGA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.56, ALogP 2.3, HBA 6, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)C(=O)O)cc1
InChIKey: GEFPLKDZRKGIKM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.4, ALogP 1.46, HBA 5, HBD 1, PSA 100.98, QED 0.79
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\OCC(F)(F)F)c3ccc(Br)cc3)CC2)CC1
InChIKey: ZERPEGMBBREZSL-BCJTWVECSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 596.49, ALogP 5.55, HBA 6, HBD 0, PSA 70.92, QED 0.32
Compound (SMILES): CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIKey: YOVJVIUBJPWGOX-KRUMMXJUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 528.5, ALogP 4.61, HBA 6, HBD 0, PSA 70.92, QED 0.42
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(/C=C/c1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: VMQFABUDELJKAB-LVZFUZTISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 531.66, ALogP 5.41, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)/C=C/[C@@]1(CO)CCC(=O)O1
InChIKey: AHWQMOYOXJPUIZ-FDGLKFFFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-PDBU from recombinant Protein kinase C alpha
Measurement: Ki = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 382.54, ALogP 4.86, HBA 5, HBD 1, PSA 72.83, QED 0.23
Compound (SMILES): CCO/N=C(/c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: XUKFFCVBZPYDCD-IKPAITLHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.73, ALogP 3.49, HBA 7, HBD 0, PSA 106.22, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1OC
InChIKey: QZYGERCWCIKOGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): [O-][S+](Cc1cc(OCc2ccc(F)cc2)ccn1)c1nc2cscc2[nH]1
InChIKey: QPFWKHWHVRRWIO-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probit analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.46, ALogP 4.05, HBA 5, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: YKZVFJYBIIABAI-UOPQRGOTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.65, ALogP 4.44, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): CC1CCCCC1NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: KPCQGKBAMIZDQX-DLWDNQHBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 491.68, ALogP 5.71, HBA 3, HBD 3, PSA 83.22, QED 0.48
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1C#N
InChIKey: UEDJDHSUPQGEBR-DLWDNQHBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 502.66, ALogP 5.22, HBA 4, HBD 3, PSA 107.01, QED 0.5
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(CCO)O2)C(C)=CC(C)(C)N3
InChIKey: FYMNMBTVULTQNM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 351.45, ALogP 4.79, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): CN(c1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2n1
InChIKey: RNUDCJLFNJKMQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase(DHFR) from Pneumocystis carinii
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): COc1cc(N(C)c2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: YGPLIGVCDZHBTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.39, ALogP 1.98, HBA 9, HBD 2, PSA 121.64, QED 0.71
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: PKEPIOVGDBXSKN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.4, ALogP 1.32, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1)c1ccccc1O
InChIKey: JROHDXNIWULULC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.5, ALogP 2.27, HBA 6, HBD 4, PSA 136.04, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3CC2C(=O)NO)cc1
InChIKey: PBJWRLBRUGJQMR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.54, ALogP 2.66, HBA 7, HBD 3, PSA 134.27, QED 0.45
Compound (SMILES): CCN(CCN(C)C)c1ccccc1
InChIKey: FWAWELGQRMERND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 192.31, ALogP 2.07, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: SHZSQYASKSAEIM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: In vitro inhibition of cystolic phospholipase A2 alpha.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 727.88, ALogP 8.8, HBA 7, HBD 2, PSA 115.73, QED 0.14
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)O
InChIKey: VSGUEKZRMJVQOH-LURJTMIESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 239.23, ALogP -1.56, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCOC(=O)CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: LUPDFQMYNBOGLB-IYOYZZHUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.58, ALogP 5.76, HBA 6, HBD 0, PSA 71.44, QED 0.22
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\OC(C)C)c3ccc(Br)cc3)CC2)CC1
InChIKey: XEXZQYWUVMECQG-BLCKFSMSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.57, ALogP 6.6, HBA 4, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): N[C@H]1C=CC[C@H](C(=O)O)C1
InChIKey: QOUDZMWPQSGONB-WDSKDSINSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Binding affinity against Gamma-amino-N-butyrate transaminase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 141.17, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccccc3)ccc2n1
InChIKey: LKOOXGFMGXIJFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)NCC#N)c1
InChIKey: SQEXGQOWKQRVTR-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIKey: GOCFEUXTTAPWBK-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.38, ALogP 1.98, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: KVMNMFKBWZIOKY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.49, ALogP 2.54, HBA 5, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1
InChIKey: AJWURRMFQLSLOO-KRUMMXJUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 598.37, ALogP 5.54, HBA 5, HBD 0, PSA 72.08, QED 0.19
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1
InChIKey: GOONFQIXEZVCEW-BXVZCJGGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 557.53, ALogP 4.85, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): C/C=C\C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UPXAYCYCDXAKMG-VURMDHGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): Cc1cccc2c1ccn2CCC(C)C
InChIKey: JFCZDOUYRWSQSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 201.31, ALogP 4, HBA 1, HBD 0, PSA 4.93, QED 0.71
Compound (SMILES): Cc1ccc2ccn(CCC(C)C)c2c1
InChIKey: PACCFUOVGUNDLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 201.31, ALogP 4, HBA 1, HBD 0, PSA 4.93, QED 0.71
Compound (SMILES): COc1ccc2c(ccn2CCC(C)C)c1
InChIKey: MLPXLTJKAKXORW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]5-HT binding to serotonin receptor of rat fundus membranes
Measurement: Kd = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 217.31, ALogP 3.7, HBA 2, HBD 0, PSA 14.16, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CNC(=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OKQVQYKHHUXADN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 378.47, ALogP 4.54, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1
InChIKey: IDCOTQWQVPRTNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.53, ALogP 4.65, HBA 8, HBD 2, PSA 86.12, QED 0.4
Compound (SMILES): COc1cc2occc2c2oc(=O)ccc12
InChIKey: AJSPSRWWZBBIOR-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 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3[nH]cnc3n2)cc1
InChIKey: OTKZXXUQIMRXBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.45, ALogP 3.59, HBA 7, HBD 3, PSA 96.98, QED 0.42
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCC(C(=O)O)C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: AGYGFOKVEXDZBO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.4, ALogP 1.18, HBA 5, HBD 3, PSA 129.07, QED 0.54
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)c1OC
InChIKey: QESMDPOTHYLJHG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.47, ALogP 1.16, HBA 8, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)c2)cc1
InChIKey: IGJDRNDPWLIBBQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.53, ALogP 2.93, HBA 7, HBD 3, PSA 134.27, QED 0.35