lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)NC(=O)N(C)C21NC(=O)NC1=O
InChIKey: GJCWAXMKQOMPAE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 260.25, ALogP 0.46, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CN1C(=O)Nc2cc(Cl)ccc2C12NC(=O)NC2=O
InChIKey: OMYPGIGHWOKJNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 280.67, ALogP 0.81, HBA 3, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)C1(NC(=O)NC1=O)N(C)C(=O)N2
InChIKey: BBIXGXGEFSONRC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.25, ALogP 0.46, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCc2ccccc2)C(=O)NO)cc1
InChIKey: XRJNDKYPVPBXFS-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 584.65, ALogP 2.77, HBA 8, HBD 4, PSA 155.53, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCc2cccc(C)c2)C(=O)NO)cc1
InChIKey: IYTWFVDOTQEDQA-RUZDIDTESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.68, ALogP 3.08, HBA 8, HBD 4, PSA 155.53, QED 0.13
Compound (SMILES): Cc1ccc2cc(C[C@@H](NC(=O)C3C[C@@H](O)CN3C(=O)c3cn(C)c4ccccc34)C(=O)N(C)Cc3ccccc3)ccc2c1
InChIKey: AGDACNVYIDABFF-INCBRJRSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 602.74, ALogP 4.6, HBA 5, HBD 2, PSA 94.88, QED 0.27
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4cccc(C(F)(F)F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: RDZXZGRTLDZUEK-AWIYOXSDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 980.17, ALogP 7.25, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NO)c1ccccc1
InChIKey: BFOAXVGCRDHJIK-RDTXWAMCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 468.96, ALogP 2.33, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CC(C)c1ccccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: NRZDCLRWAQENQQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 327.34, ALogP 3.26, HBA 3, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: HGTJETPMBLCTFM-LCOPKUQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration determined was towards FK506 binding protein 12 by competitive binding assay using [3H]-dihydro FK-506 as radioligand
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 896.17, ALogP 6.74, HBA 12, HBD 2, PSA 167.36, QED 0.14
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NS(C)(=O)=O
InChIKey: PQXSKTVYGVEMNK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 519.58, ALogP 1.9, HBA 6, HBD 4, PSA 170.18, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12
InChIKey: BORWSEZUWHQTOK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): CCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: SNIFLSAJCDXIOR-COCLTQGLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 859.05, ALogP 1.21, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)c2ccccc2O)cc1
InChIKey: LJZUGMLIVIPULP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 293.3, ALogP 1.21, HBA 5, HBD 2, PSA 106.69, QED 0.82
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CN1C(=O)Nc2ccc(OC(=O)/C=C/c3ccccc3)cc2C12NC(=O)NC2=O
InChIKey: PWIVTBUUKMPCAZ-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 392.37, ALogP 1.77, HBA 5, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): COc1cccc(C(=O)c2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: MCDUCTBYYJRLMG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 307.33, ALogP 1.51, HBA 5, HBD 1, PSA 95.69, QED 0.84
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1
InChIKey: CIQJGNDHWOIZCK-ZNZIZOMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 525.65, ALogP 3.15, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(C)cc2)C(=O)N1
InChIKey: YKYLOHCKSMYHPL-DSITVLBTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.62, ALogP 3.09, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4cc(C)cc(C)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CDCLKGQECWGTCM-DNMUQIBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 940.22, ALogP 6.85, HBA 13, HBD 3, PSA 187.59, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)NC2CCCCC2)C(=O)NO)cc1
InChIKey: BDLQFGZEEORNCJ-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: The compound was evaluated for its inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.54, ALogP 1.26, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): CC1CCc2c(nc(O)c(-c3ccccc3)c2O)C1
InChIKey: VPWTZJBXKSFWRP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]-L-689,560 from rat cortical membrane
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 255.32, ALogP 3.28, HBA 3, HBD 2, PSA 53.35, QED 0.82
Compound (SMILES): CCCc1nc(O)c(-c2ccccc2)c(O)c1C
InChIKey: WPVLRJPOKAPVAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]-L-689,560 from rat cortical membrane
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 3.42, HBA 3, HBD 2, PSA 53.35, QED 0.87
Compound (SMILES): Cc1nc(O)c(-c2ccccc2)c(O)c1C
InChIKey: FKFRFPSFPBROIO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]-L-689,560 from rat cortical membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.25, ALogP 2.78, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): CN(C)c1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: REEROQVXIRGGSO-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 553.62, ALogP 2.71, HBA 10, HBD 4, PSA 137.66, QED 0.23
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1NC(=O)N2c1ccccc1
InChIKey: LWTDATMDSQXMPP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.3, ALogP 1.73, HBA 3, HBD 3, PSA 90.54, QED 0.7
Compound (SMILES): CCCCN1C(=O)Nc2ccccc2C12NC(=O)NC2=O
InChIKey: AMWPEFUDEJMQIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 1.33, HBA 3, HBD 3, PSA 90.54, QED 0.73
Compound (SMILES): CN1C(=O)Nc2ccccc2C12NC(=O)NC2=O
InChIKey: WTRHXNHBRZONAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 246.23, ALogP 0.16, HBA 3, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: LWUJBMNPWUQTGS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 277.3, ALogP 1.5, HBA 4, HBD 1, PSA 86.46, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: IREHNQRSDKSAOR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.33, ALogP 1.51, HBA 5, HBD 1, PSA 95.69, QED 0.84
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O
InChIKey: XNRMCTLEAQZDHZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 483.52, ALogP 2.49, HBA 5, HBD 4, PSA 153.11, QED 0.28
Compound (SMILES): Fc1ccccc1CCN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: CBDGGQDMRPNYLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): O=C(NCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZKJOQIQHASBGPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.86, ALogP 3.19, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: MCRMUCXATQAAMN-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 315.32, ALogP 2.31, HBA 4, HBD 3, PSA 95.86, QED 0.76
Compound (SMILES): COC(=O)c1ccc(C(=O)NCC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: XMWVDKZJYHLPPS-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 599.62, ALogP 2.1, HBA 10, HBD 3, PSA 169.8, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChIKey: AOWCVSUBBKOOGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.25, ALogP 2.76, HBA 4, HBD 1, PSA 89.31, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: PYGNVSDRIIPHQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 237.26, ALogP 2.86, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: AHYFYYVVAXRMKB-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.36, ALogP 3.09, HBA 3, HBD 3, PSA 91.42, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)O
InChIKey: IHXHBYFWSOYYTR-ZDUSSCGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 332.36, ALogP 2.2, HBA 5, HBD 2, PSA 97.63, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2cc(Cl)ccc2c1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: YRSXYODGNPADGG-PCMAOERTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 623.15, ALogP 4.95, HBA 5, HBD 2, PSA 94.88, QED 0.26
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: BFNKQTIJVFGCKQ-PCMAOERTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 588.71, ALogP 4.29, HBA 5, HBD 2, PSA 94.88, QED 0.28
Compound (SMILES): N=C(N)Nc1nc(CSCCNc2n[s+]([O-])nc2N)cs1
InChIKey: JDKAFLSRQPKFCQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Competitive antagonism of Histamine H2 receptor in the isolated guinea pig atrium
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.47, ALogP 0.89, HBA 9, HBD 5, PSA 161.68, QED 0.21
Compound (SMILES): Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O
InChIKey: WHSIXKUPQCKWBY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CCN1C(=O)Nc2ccccc2C12NC(=O)NC2=O
InChIKey: QNBAJPGQVMHJRT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.25, ALogP 0.55, HBA 3, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): CC1CCc2c(nc(O)c(-c3cccc(Oc4ccccc4)c3)c2O)C1
InChIKey: AYQUTJRHAHYKEZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]-L-689,560 from rat cortical membrane
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 347.41, ALogP 5.08, HBA 4, HBD 2, PSA 62.58, QED 0.69
Compound (SMILES): OC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(Cc2ccccc2)CC1
InChIKey: QSORSTVWDXYFBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 416.53, ALogP 2.47, HBA 6, HBD 2, PSA 73.21, QED 0.48
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)c1c[nH]c2ccccc12
InChIKey: ZERWQEKLGYWMMI-QXPUDEPPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 508.62, ALogP 4.16, HBA 3, HBD 2, PSA 85.51, QED 0.37
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1NC(=O)N2O
InChIKey: JXZSEWUYZXBMOM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.2, ALogP -0.08, HBA 4, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): Nc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIKey: JPWDVOFSOTVCEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 231.28, ALogP 2.08, HBA 3, HBD 1, PSA 60.16, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: AWIRWBJUFQZCLT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 239.27, ALogP 2.71, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)cc1OC
InChIKey: VYHODKZCPLXEDM-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 570.61, ALogP 2.66, HBA 11, HBD 4, PSA 152.88, QED 0.21
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1cc(O)cc(O)c1
InChIKey: AOSVDUZHVTVGBS-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.55, ALogP 2.05, HBA 11, HBD 6, PSA 174.88, QED 0.18
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: YDYWBMRERFJLOP-VSLBMGRTSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 626.63, ALogP 2.49, HBA 13, HBD 4, PSA 187.02, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCCc2ccccc2)C(=O)NO)cc1
InChIKey: HKUSJXROEBOZMN-RUZDIDTESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.68, ALogP 2.81, HBA 8, HBD 4, PSA 155.53, QED 0.13
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(NCc5ccccc5Sc5ccccc5CO)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: NZMCMSLOBGCYBD-KNCSRFHKSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 672.76, ALogP 3.02, HBA 13, HBD 5, PSA 173.11, QED 0.12
Compound (SMILES): CCCNC(=O)NCCC[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: PXIFSXBVBSUUDD-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.61, ALogP 1.98, HBA 8, HBD 4, PSA 155.53, QED 0.17
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4cc5ccccc5s4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: FFIBCBPBSHITJV-WMCLVEDYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 11.25 nM (pChEMBL 7.949999809265137)
Descriptors: MW 968.26, ALogP 7.45, HBA 14, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CN1C(=O)Nc2ccc(Cl)cc2C12NC(=O)NC2=O
InChIKey: QBRYBUXHTFUNRQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 280.67, ALogP 0.81, HBA 3, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YLQGXGBOYJWXBT-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 228.1
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)c(C)c1
InChIKey: FKFFMEHZWLQPKM-FQEVSTJZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 486.59, ALogP 4.32, HBA 6, HBD 2, PSA 114.7, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O
InChIKey: CPJXMXQYRHNIFU-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 401.42, ALogP 2.21, HBA 6, HBD 2, PSA 117.8, QED 0.74
Compound (SMILES): CCCCC[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: YTTRJMIYIJHLCA-HPHLLARLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 887.1, ALogP 1.99, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-CMOCDZPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu Opioid receptor in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC
InChIKey: VXCUTOVXETTYDM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.81, ALogP 4.82, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)=CCCC1(C)OC1CC/C(C)=C/CC/C=C(\C)CCCC(C)CCC1OC1C
InChIKey: UIRPHUCIJMXXGA-RNIAWFEPSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibition against rat liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.72, ALogP 8.72, HBA 2, HBD 0, PSA 25.06, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CCSCCC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: FUEQTIAWBFDBLT-OOTSEOJJSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.76, ALogP 9.21, HBA 2, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CCCC(C)CCC1OC1C)CCC=C(C)C
InChIKey: SQNGRFWURHATRC-GROFMTQQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from rat liver
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.73, ALogP 9.67, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): Cc1ccc2c(O)c(-c3cccc(Oc4ccccc4)c3)c(O)nc2c1
InChIKey: LMUHKXPKGLPHSH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its ability to displace [3H]-L-689,560 from rat cortical membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.38, ALogP 5.41, HBA 4, HBD 2, PSA 62.58, QED 0.52
Compound (SMILES): NN1C(=O)Nc2ccccc2C12NC(=O)NC2=O
InChIKey: YYQPNSRPIWZGMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.21, ALogP -0.6, HBA 4, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): Cc1ccccc1Cn1cc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)cc21
InChIKey: XKIVAVYUZHQHHS-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 780.98, ALogP 5.05, HBA 7, HBD 6, PSA 195.69, QED 0.04
Compound (SMILES): Cc1ccccc1Cn1cc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)cc21
InChIKey: OJLSHBNBEKODNA-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 800.96, ALogP 5.09, HBA 8, HBD 6, PSA 215.04, QED 0.02
Compound (SMILES): CN1C(=O)Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C12NC(=O)NC2=O
InChIKey: SVMPAHFUSVWHHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.22, ALogP -0.03, HBA 7, HBD 3, PSA 176.82, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C1(NC(=O)NC1=O)N(C)C(=O)N2
InChIKey: FDCPMTHUEOIZIV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.25, ALogP 0.16, HBA 4, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: BMCGYCXNUMDZSH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 262.12
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4cccc(F)c4)CC3)nc2c1
InChIKey: MCPJEMSOWLNCCI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 339.41, ALogP 3.86, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4F)CC3)nc2c1
InChIKey: RJZREMJRJAYQCL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 339.41, ALogP 3.86, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): CN1C(=O)Nc2ccc(N)cc2C12NC(=O)NC2=O
InChIKey: GKOMMDVWZZAQRR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.24, ALogP -0.26, HBA 4, HBD 4, PSA 116.56, QED 0.38
Compound (SMILES): CCOC(=O)NCCC[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: MTQOMKAARRMNBW-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.56, ALogP 2.02, HBA 9, HBD 3, PSA 152.73, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)Cc1ccccc1
InChIKey: KVLWFSOJPVIVED-QMMNWOAZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 499.61, ALogP 2.58, HBA 4, HBD 2, PSA 89.95, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(=O)NC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ZETAZOVACDTDQK-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 585.59, ALogP 1.71, HBA 10, HBD 3, PSA 169.8, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNCc2ccc(NC(C)=O)cc2)C(=O)NO)cc1
InChIKey: BTLHAVYKRJDJTO-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 570.62, ALogP 2.24, HBA 9, HBD 4, PSA 155.53, QED 0.19
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC
InChIKey: ZTVIFZQDIJSFNH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.8, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: SFOVLQYHQCMFTD-HAHXBMLTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from rat liver
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.76, ALogP 9.21, HBA 2, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCC(C)C)C(=O)NO)cc1
InChIKey: PJGYWLQDFBQRBK-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 551.62, ALogP 2.65, HBA 9, HBD 3, PSA 152.73, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
InChIKey: PFEZJBGSVAHFPT-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 804.93, ALogP 5.13, HBA 8, HBD 7, PSA 212.54, QED 0.02
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: LYHLWGWZZIJGKK-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 278.12
Compound (SMILES): N[C@H](C(=O)N1CCC[C@H]1B(O)O)c1ccccc1
InChIKey: JCKSFPAAENVYOQ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 248.09
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1
InChIKey: PAFKHYPPLMSWPU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 339.41, ALogP 3.86, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): CN1C(=O)Nc2ccc([N+](=O)[O-])cc2C12NC(=O)NC2=O
InChIKey: YXWJUICETUIVMU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 291.22, ALogP 0.06, HBA 5, HBD 3, PSA 133.68, QED 0.38
Compound (SMILES): CN1C(=O)Nc2ccc(Br)cc2C12NC(=O)NC2=O
InChIKey: BIKUVEGUTLMXRM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.12, ALogP 0.92, HBA 3, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)NC2CC2c2ccccc2)C(=O)NO)cc1
InChIKey: OMHDLWHIJQAYBQ-GPJFCIFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.56, ALogP 1.48, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: SIRGTBAIRYUVNA-CRYYDKFDSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using ELISA-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 583.82, ALogP 9.45, HBA 3, HBD 3, PSA 95.08, QED 0.09
Compound (SMILES): CCCCCCCc1ccc(NC(=O)/C=C/c2ccc(-c3[nH]cnc3-c3ccc(/C=C/C(=O)O)cc3)cc2)cc1
InChIKey: NPJNRCKPEXNFHZ-HOFJZWJUSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using ELISA-based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.67, ALogP 8.01, HBA 3, HBD 3, PSA 95.08, QED 0.12
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)CCc1ccccc1
InChIKey: IJCMRRKSDBIBHZ-GORYFVAVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.64, ALogP 2.97, HBA 4, HBD 2, PSA 89.95, QED 0.44
Compound (SMILES): CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(C)C)C(C)C
InChIKey: PRGIRFOKWXVMRR-RSQCIQDZSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 929.18, ALogP 3.02, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: UCNKQZQIXSIGBL-BJESRGMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-LNRXMEIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cccc3ccccc23)cc1
InChIKey: XNUNHVOECNSQCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 340.4, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: KEYXCQSIKSZIRX-NGIIJNKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Antagonist activity against CCK-8 induced responses in guinea pig gall bladder was determined
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): O=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: ISMHAZMNDUAHLK-SFHVURJKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthetase in microsomal platelet preparation
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 453, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: RRONHWAVOYADJL-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 2.61, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc(OCc3ccccc3)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: QJCMOVRIHPFGSP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 536.58, ALogP 6.8, HBA 6, HBD 1, PSA 83.45, QED 0.27
Compound (SMILES): COc1ccc(CCOC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: NNLLZPXZTADUAZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.54, ALogP 5.4, HBA 7, HBD 1, PSA 92.68, QED 0.41