lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc2n1
InChIKey: DOWMVOLSMAPVBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.32, ALogP 1.85, HBA 7, HBD 3, PSA 141.42, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)cc1
InChIKey: SQLYEWBPPTXDRF-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 411.62, ALogP 4.56, HBA 4, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)c1
InChIKey: RSAQDZVYAIXCFK-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 411.62, ALogP 4.56, HBA 4, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UWDZCEGEKVNRNO-LEAZDLGRSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 563.66, ALogP -1.3, HBA 8, HBD 7, PSA 237.83, QED 0.11
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: YITWWOAOSLONDA-HCUBDLJJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 568.68, ALogP 0.81, HBA 7, HBD 6, PSA 194.74, QED 0.16
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1Br
InChIKey: KGWZRCWOQCGAFF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1Br
InChIKey: PBPOTRLJYLWSKV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): CCOC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: UXMLSTLKMYTZDI-WJMWBRGCSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 525.69, ALogP 1.73, HBA 6, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CCOC(=O)N[C@H](CC(=O)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: NEPHUBPCASYVIU-KMQSCTNJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 547.65, ALogP 1.04, HBA 7, HBD 5, PSA 185.79, QED 0.2
Compound (SMILES): CCOC(=O)N[C@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: LQLKYWPTQNSVHL-JDLLUZBXSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 575.73, ALogP 2.22, HBA 7, HBD 5, PSA 168.72, QED 0.23
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: BYLMLBNZGUUZRW-DVWBAYGPSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 564.64, ALogP 0.91, HBA 8, HBD 5, PSA 211.86, QED 0.15
Compound (SMILES): CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: BLSYUJYBTZIWPX-CHLMOITFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 545.68, ALogP 0.74, HBA 6, HBD 5, PSA 176.56, QED 0.2
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: WZTNVCMELDPHHH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.03, ALogP 4.45, HBA 7, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): COc1ccc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: PYIMSHDBFPNQOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from rat liver.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: DSNNFNGZIRHJEK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.19, ALogP 2.85, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIKey: KKGVSJKUAVTHHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 537.65, ALogP 6.51, HBA 5, HBD 2, PSA 96.61, QED 0.29
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: BYYGKIBKXHSGBW-YGXYGYJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 737.87, ALogP 0.7, HBA 8, HBD 9, PSA 244.67, QED 0.05
Compound (SMILES): O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using 3-Hydroxybutylyl-Gly-Gly-Gly substrate assessed as reduction in 3-Hyroxybutylic acid generation incubated for 1 hr by colorimetric assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1)c1cccs1
InChIKey: MBJIMEPOUWVXCI-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.03, ALogP 4.9, HBA 4, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: ATFPFLNWBZIBTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.59, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NYBGUTIMRHCTPX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.46, ALogP 4.49, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(N)=O
InChIKey: KXCFYCXIIFCVSM-QESAQDPVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 548.69, ALogP 0.62, HBA 7, HBD 6, PSA 194.74, QED 0.14
Compound (SMILES): COc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
InChIKey: CLBIXESACWOVRD-SXLOBPIMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccco3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: JZKQUJKQSKTEON-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.52, ALogP 3.26, HBA 6, HBD 2, PSA 99.85, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(CC[C@H]2CC[C@H](NC(=O)c3cccs3)CC2)CC1
InChIKey: HPSXIRMSZPEQTB-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 411.62, ALogP 4.56, HBA 4, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)oc(C(CC4CC4)CC4CC4)cc3=O)C3CC3)c2)cc1
InChIKey: LRXJDFZFCDVFAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 544.67, ALogP 6.24, HBA 6, HBD 2, PSA 120.4, QED 0.29
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: OJUIXDNZVXSATE-HVRNLMOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 742.93, ALogP 1.07, HBA 8, HBD 8, PSA 219.23, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccn4)cc3)CC2)cc1
InChIKey: UYOSMJLYSRXRLI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.57, ALogP 3.07, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-HLIPFELVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3cc(F)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: VXBBUYIZAQUAJB-QKLQHJQFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: DFMZPEGTLXIMQA-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 566.73, ALogP 0.19, HBA 8, HBD 6, PSA 194.74, QED 0.14
Compound (SMILES): COc1cccc2sc([C@@H]3C[C@H]4CC[C@@H](C3)N4C[C@H](O)COc3cccc4[nH]ccc34)cc12
InChIKey: KABCJYIMLUDARM-HAGHYFMRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.62, ALogP 5.54, HBA 5, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Br)c1Br
InChIKey: OHDADZJUNZPHRL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 396.06, ALogP 3.31, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Cl)c1Br
InChIKey: YKMBONBMAQCVGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 351.61, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2F)c1Br
InChIKey: ROZIFONKJKKVJE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 335.15, ALogP 2.69, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCC(CC)Oc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KHORRYDPPCADSY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.6, ALogP 3.57, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): N#CCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: FPAPTZAOPMWDRV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition constant determined for Angiotensin I converting enzyme
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 379.42, ALogP 1.44, HBA 4, HBD 3, PSA 119.29, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1)c1cccs1
InChIKey: BMOMPPTVRLYMKB-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.03, ALogP 4.9, HBA 4, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): C[C@H]1C[C@H](c2cc3cc(Cl)ccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: BGZIQVATPJECEV-QKLQHJQFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 455.02, ALogP 6.04, HBA 4, HBD 2, PSA 48.49, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: VXQMBLUFKRQEEZ-ITWBUVANSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 477.59, ALogP -1.2, HBA 7, HBD 4, PSA 159.06, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(CCc1ccccc1)C(=O)O)C(N)=O
InChIKey: WNNJXDIQECNRGK-XRJCJLGXSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.42, ALogP 0.53, HBA 4, HBD 3, PSA 112.73, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4cccs4)cc3)CC2)cc1
InChIKey: RHTOEITZKIINCY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.62, ALogP 3.74, HBA 7, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: ZBDXZEGIXHCDMC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.6, ALogP 3.19, HBA 7, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): O=C(CCS)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XGAOFGPISXHGSA-JTQLQIEISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3Cl)CC2)CC1)c1cccs1
InChIKey: GBBXKCGHLOWKFM-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.03, ALogP 4.9, HBA 4, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Br)ccc2Br)c1Br
InChIKey: MHBBBDQTHOUULU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 474.96, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: LHFACMLRLIZFFO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.11, ALogP 3.87, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): CC(C)C[C@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-BJDJZHNGSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIKey: LVPZCKVPABYHPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.42, ALogP 4.2, HBA 5, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)C1CC1
InChIKey: UGLFTGRWLZUBNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 570.71, ALogP 6.92, HBA 6, HBD 2, PSA 109.5, QED 0.2
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: CGDLXUGHZUDIDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.43, ALogP 5.58, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): C[C@H]1C[C@H](c2cc3cccc(F)c3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: YBWIVXPYNCSJKS-SCTDSRPQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccc(F)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: GOYJQBUTBBQPFC-HQRMLTQVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1Br
InChIKey: KLVAVDXAWNBCNZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): CCCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: IPXMBZCQSUMHQH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.14, ALogP 4.26, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CCCN(C)C1CCc2n[nH]cc2C1
InChIKey: UICRRSDXFBSSOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 193.29, ALogP 1.61, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIKey: QCBTXQQQAXHKPV-QGQQZZQASA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.73, ALogP 0.74, HBA 8, HBD 6, PSA 194.74, QED 0.15
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: IICSTVRTQJSLJS-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 549.67, ALogP -0.83, HBA 8, HBD 7, PSA 220.76, QED 0.11
Compound (SMILES): CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: XBTXEXFVFNLRSA-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.66, ALogP 0.58, HBA 5, HBD 6, PSA 171.52, QED 0.21
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: VHXWPKUXXIKXSS-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 519.64, ALogP 1.01, HBA 6, HBD 5, PSA 168.72, QED 0.25
Compound (SMILES): C[C@H]1C[C@H](c2cc3c(F)cccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: KEZUWXKXXJLJQP-KSZLIROESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 438.57, ALogP 5.53, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2F)CC1
InChIKey: DUFHNVVBRSIXJN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 449.53, ALogP 3.02, HBA 7, HBD 1, PSA 70.47, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NRYJUVLALBJESR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 510.04, ALogP 3.94, HBA 8, HBD 1, PSA 79.7, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCS
InChIKey: BSHDUMDXSRLRBI-JOYOIKCWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.4, ALogP 1.74, HBA 5, HBD 3, PSA 77.84, QED 0.74
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(-c3cc4nccc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1
InChIKey: ULUUNYJTTJIXHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.63, ALogP 5.89, HBA 5, HBD 3, PSA 87.04, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)C)CC2)cc1
InChIKey: IEGOFALJZJPJJD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.44, ALogP 1.22, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CCCCN(CCC)C1CCc2n[nH]cc2C1
InChIKey: SMDLVEZTAYYBNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.37, ALogP 2.78, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: DTPBPOWGEIFZGM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.99, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: AUWOIDNULNLPBA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.93, ALogP 3.27, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: WUWBMHSDQYCLTI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.91, ALogP 2.88, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@H]1C[C@H](c2cc3ccccc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIKey: RHSFODFYAUATPZ-SXLOBPIMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 420.58, ALogP 5.39, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): Cc1cc(C)c2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)sc2c1
InChIKey: SXULKULQYARJNC-HBMCJLEFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(=O)C(C)C)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: KSGSACNIXHZDNP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 489.62, ALogP 3.53, HBA 8, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: WTGDNWTUNLFQFJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 345.22, ALogP 3.16, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NC1(C(N)=O)CCCC1
InChIKey: SPQPFCUBGNFBBD-JBACZVJFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.67, ALogP 0.38, HBA 7, HBD 6, PSA 194.74, QED 0.17
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(N)=O
InChIKey: KJFBXOHWDAFQAP-WDSOQIARSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.63, ALogP -0.16, HBA 7, HBD 6, PSA 194.74, QED 0.17
Compound (SMILES): CCC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: AKVBPIBFLBXBAR-CPJSRVTESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic activity against muscarinic M1 receptor
Measurement: Ki = 6075 nM (pChEMBL 5.21999979019165)
Descriptors: MW 531.67, ALogP 5.65, HBA 5, HBD 0, PSA 52.57, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1Br
InChIKey: JRIBBCYNNHGXIT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 410.29, ALogP 3.77, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2)c1C
InChIKey: SLBYWDJLJLBXGV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: SRPARXJRVCCTLF-WLHGVMLRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 352.44, ALogP 1.7, HBA 7, HBD 1, PSA 65.88, QED 0.83
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: MADRIHWFJGRSBP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: ZGDKVKUWTCGYOA-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 557.53, ALogP 4.85, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: MWFBMGWABXFCCK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.42, ALogP 0.83, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C3CCCCCCC3)CC2)cc1
InChIKey: GJICTISPMDMSQH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 424.56, ALogP 2.92, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCc1ccc(CC)c(S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: OSBWUJAIYSBBKS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.27, ALogP 3.67, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2)c1Br
InChIKey: SFQDXKJHXJMGNZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.61, ALogP 3.2, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(F)cc2)c1Br
InChIKey: VJXOLPMUQSVAKR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.15, ALogP 2.69, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2F)c1C
InChIKey: RZRSCFPIKIODFH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 270.29, ALogP 2.23, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): C[C@H](CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: GDGPVPYTXHNOSO-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.36, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): C[C@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VCEONNJJOZVVIA-SFYZADRCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.26, ALogP 0.56, HBA 3, HBD 2, PSA 94.91, QED 0.74
Compound (SMILES): C[C@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: HZNHVGDPAISWIY-RQJHMYQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.23, ALogP 0.17, HBA 3, HBD 2, PSA 94.91, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: GMRJGTBNERTZIB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.6, ALogP 3.06, HBA 7, HBD 2, PSA 105.17, QED 0.29
Compound (SMILES): CCCNC1CCc2n[nH]cc2C1
InChIKey: PYXYUOJSCYNCKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf corpus striatum using [3H]spiperone as radioligand
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 179.27, ALogP 1.27, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Cc1c[nH]c2ccc(Nc3ncnc4cc(-c5ccccc5)sc34)cc12
InChIKey: RDSINGBRTMDIHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.45, ALogP 5.89, HBA 4, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): Cc1cc2cc(Nc3ncnc4cc(-c5ccccc5)sc34)ccc2[nH]1
InChIKey: BHQDAUJABYYOCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.45, ALogP 5.89, HBA 4, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: NVCRIXCAAFFZDG-WLHGVMLRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 3437 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.47, ALogP 2.91, HBA 5, HBD 1, PSA 40.1, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC2=Nc3ccccc3OC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AEHHITPXKWKWPS-WLHGVMLRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at cloned human D3 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 2.92, HBA 6, HBD 1, PSA 49.33, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)C1CCCC1S
InChIKey: SOGKSVJBPXZDIL-MGURRDGZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 243.33, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): C[C@H](CS)C(=O)N1C(=O)CC[C@H]1C(=O)O
InChIKey: ORFGPZNJDHOWLV-RITPCOANSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 231.27, ALogP 0.15, HBA 4, HBD 2, PSA 74.68, QED 0.68
Compound (SMILES): Nc1ncnc2cc(-c3ccccc3)sc12
InChIKey: WQVHTLKGGYMXIO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: LVCOTAHRPAKKNR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 461.57, ALogP 2.89, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1
InChIKey: YJOSMOCGEMCNLK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.51, ALogP 1.89, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1Br
InChIKey: KQMKDYCUOBXWQB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.16, ALogP 2.45, HBA 6, HBD 1, PSA 115.34, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Br)c2)c1Br
InChIKey: PDGKPKFRBQINFM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 396.06, ALogP 3.31, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1
InChIKey: FAYUPQULOODNSS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.32, ALogP 2.78, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]ncc5c4)c3s2)cc1
InChIKey: DVHQLHFIAMSFGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2onc(C)c2Br)cc1OC
InChIKey: FDPWJZSWHSXSLF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 377.22, ALogP 2.56, HBA 6, HBD 1, PSA 90.66, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: JGXIRMJIDPMUJD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 266.32, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NZQDJXSJXCVXAN-FCZNNESMSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 633.77, ALogP -2.19, HBA 9, HBD 7, PSA 217.26, QED 0.12