lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1C
InChIKey: IHEUNKNTHJYMRO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.35, ALogP 6.36, HBA 4, HBD 1, PSA 58.37, QED 0.49
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](NCCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: RHNPGMRUWOQALX-MAEOIBBWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.49, ALogP 4.77, HBA 4, HBD 2, PSA 55.51, QED 0.57
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIKey: QSXWMSOERGLVDJ-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.4, ALogP 4.87, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)nc2c1
InChIKey: HZDSUZFWBQPKML-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.65, ALogP 6.16, HBA 6, HBD 2, PSA 99.27, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCCO2)cc1
InChIKey: ALRVUGNHBIWQLP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to displace [125I]ghrelin from cloned human GHS-R expressed in CHO-K cells was determined (Kd of ghrelin is 0.4 nM)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.44, ALogP 6.44, HBA 6, HBD 1, PSA 76.83, QED 0.35
Compound (SMILES): CCN(C)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: GYLVAPJVMFKONR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.3, ALogP 5.67, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](NCCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: RHNPGMRUWOQALX-SAABIXHNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.49, ALogP 4.77, HBA 4, HBD 2, PSA 55.51, QED 0.57
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccc(-c3ccncc3)cc2)cs1
InChIKey: IZRGHLXXFQNRMD-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.49, ALogP 5.03, HBA 4, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: VQEYGNWUFJMZPZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against Akt3 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
InChIKey: XVGOZDAJGBALKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 367.51, ALogP 4.69, HBA 3, HBD 0, PSA 19.37, QED 0.78
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: ZUSSMNOENOGGGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 562.66, ALogP 5.04, HBA 5, HBD 2, PSA 82.27, QED 0.15
Compound (SMILES): CCOC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LDAIZSJPULESPS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 591.7, ALogP 6.12, HBA 6, HBD 1, PSA 65.48, QED 0.12
Compound (SMILES): CC(C)OC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: AITHPZKEMCVCDZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human Histamine H1 receptor in CHO K1 cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 605.73, ALogP 6.51, HBA 6, HBD 1, PSA 65.48, QED 0.11
Compound (SMILES): COC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: QNNXKPSMUIHGIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 577.67, ALogP 5.73, HBA 6, HBD 1, PSA 65.48, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: JZDSLOPGYDEFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 270.19, ALogP 1.26, HBA 4, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O
InChIKey: BTAFTKGHXXQLHC-ORFBVSJDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 580.66, ALogP 2.91, HBA 10, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O
InChIKey: JPCVJWQLKRHLRX-HMTLIYDFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 590.66, ALogP 3.32, HBA 11, HBD 3, PSA 169.31, QED 0.19
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2nc(C)cc2C)c1=O
InChIKey: VIKAKOARTUQKPC-HMTLIYDFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.67, ALogP 2.58, HBA 10, HBD 3, PSA 148.21, QED 0.26
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4cccs4)cc3)n3ncc(Cl)c3n2)CC1
InChIKey: ZPHUHTHDIXSANO-SHTZXODSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.05, ALogP 4.7, HBA 9, HBD 3, PSA 114.41, QED 0.35
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN[C@@H](C)c1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: INTJRTIYLCEHRJ-JBJJAQNESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.57, ALogP 1.38, HBA 11, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): CCOCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: IYUHLZOWOKCWMK-MYJWUSKBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.56, ALogP -0.5, HBA 13, HBD 4, PSA 193.81, QED 0.19
Compound (SMILES): CC(C)COC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: OHBPVXVMMZZMKM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 619.75, ALogP 6.76, HBA 6, HBD 1, PSA 65.48, QED 0.1
Compound (SMILES): O=C(OCc1ccccc1)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LDPRUJUFFYEDJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 653.77, ALogP 7.3, HBA 6, HBD 1, PSA 65.48, QED 0.07
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1
InChIKey: IXWVFGNWJLEFIG-AQYVVDRMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.74, ALogP 4.91, HBA 8, HBD 2, PSA 94.87, QED 0.39
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cncn2)c1=O
InChIKey: GCDOZFZRBUNMDE-OYKVQYDMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.61, ALogP 1.36, HBA 11, HBD 3, PSA 161.1, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O
InChIKey: DONUNLOVYIQJNS-XJDOXCRVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 528.66, ALogP 3.33, HBA 9, HBD 3, PSA 130.39, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ZXYUJUZVJDHMDR-MYJWUSKBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.55, ALogP -0.33, HBA 12, HBD 4, PSA 184.58, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(CC)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MPIKODMIUDLWKY-MYJWUSKBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12
InChIKey: ZUBSRRZQLYNLKF-SAABIXHNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.62, ALogP 3.5, HBA 8, HBD 2, PSA 114.85, QED 0.54
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCC[C@H](O)CC3)CC1
InChIKey: RXCVDBZASONCNP-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O
InChIKey: KSIBLECLZAACGQ-XJDOXCRVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 556.65, ALogP 2.39, HBA 11, HBD 3, PSA 169.31, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)C(C)C
InChIKey: NHHJXCJHJPGPEF-JYEBCORGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 620.66, ALogP 0.01, HBA 8, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nccs2)c1=O
InChIKey: LVXZMAMJNHAXKU-ZENAZSQFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ULELQXPHOSNTHT-KKFHFHRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MNAXVQLJZGETJF-LBAUFKAWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.54, ALogP -0.47, HBA 12, HBD 4, PSA 184.58, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIKey: WZRDTXYFPUFFST-BGERDNNASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 557.67, ALogP 2.08, HBA 9, HBD 3, PSA 150.7, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: NJAQASWTRGUAGC-LROBGIAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 574.68, ALogP 1.36, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC3CCCC(N)C3)nc12
InChIKey: GOXWKSGPJSRKKD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.63, ALogP 3.53, HBA 8, HBD 3, PSA 117.65, QED 0.48
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCC[C@@H](O)CC3)CC1
InChIKey: RXCVDBZASONCNP-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCc2nc(C)no2)c1=O
InChIKey: UUTWTWROPLXGDT-OYKVQYDMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 542.62, ALogP 2, HBA 11, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: JYGKCHPWCXRSQJ-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.71, ALogP 2.24, HBA 8, HBD 3, PSA 155.94, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@H](C=O)CC(=O)O)n1ccnc(NCc2nonc2C)c1=O
InChIKey: BPPAKSZSGBPOEH-NUHJPDEHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.37, ALogP -0.34, HBA 10, HBD 3, PSA 169.31, QED 0.45
Compound (SMILES): CCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: SVQAMGNGTJSUFV-MYJWUSKBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)c2cnccc21
InChIKey: ZLLVUAAESHIVAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 209.2, ALogP 1.86, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
InChIKey: HIBILFREOVFCHQ-OYKVQYDMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 504.61, ALogP 2.1, HBA 9, HBD 3, PSA 139.62, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cncs2)c1=O
InChIKey: MBPKVWLXSMFUMN-OYKVQYDMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CC[C@@H](O)CCC3)CC1
InChIKey: FLPVFOMJIXWGPC-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nc(C)no2)c1=O
InChIKey: NAZSWKZWCFVHEL-ZENAZSQFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O
InChIKey: YDWMZYBWKLFQKO-RFSHTEQGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.59, ALogP 0.2, HBA 12, HBD 4, PSA 184.58, QED 0.26
Compound (SMILES): CN(CC(C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: HGEYRNZLJKMQLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.76, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.47
Compound (SMILES): CN(CC(C)(CCN1CCC2C(CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VVBADJZHQGVACD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.77, ALogP 5.3, HBA 7, HBD 0, PSA 113.3, QED 0.21
Compound (SMILES): CC(C)COc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n2ncc(C(C)C)c2n1
InChIKey: DUTKJVVQSQITCC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.56, ALogP 3.88, HBA 7, HBD 1, PSA 88.83, QED 0.58
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: NCCIOJYCWRHZMY-ATNAJCNCSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 535.52, ALogP 2, HBA 12, HBD 3, PSA 195.34, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCOC)c1=O
InChIKey: SDUIHZXGXLYNPJ-ZENAZSQFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.58, ALogP 1.71, HBA 9, HBD 3, PSA 139.62, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1
InChIKey: PLDZLKXHZTZEPC-HDJSIYSDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464, ALogP 3.06, HBA 8, HBD 3, PSA 117.65, QED 0.51
Compound (SMILES): N#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: UZECCNDOASGYNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 182.2, ALogP 0.21, HBA 3, HBD 1, PSA 83.95, QED 0.67
Compound (SMILES): CCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: CSEDBYKWGJUWMQ-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.59, ALogP 0.31, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: GBGAKFWYCGVPHY-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 503.4, ALogP 3.23, HBA 6, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MDRQEFUKIMUQFX-AIBWNMTMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 566.62, ALogP 0.63, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CC(C)COc1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: LMWWKOWQEHLVFX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.52, ALogP 4.03, HBA 7, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2noc(C)n2)c1=O
InChIKey: VBXOCZFAWPHIJQ-ZENAZSQFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(C)=O)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SHHIOGGLCRQOHT-CFMCSPIPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.51, ALogP 1.34, HBA 10, HBD 3, PSA 169.31, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1
InChIKey: WYUGQOIRDIKGIM-HDJSIYSDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 508.45, ALogP 3.17, HBA 8, HBD 3, PSA 117.65, QED 0.47
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CC[C@H](O)CCC3)CC1
InChIKey: FLPVFOMJIXWGPC-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against recombinant human 5-hydroxytryptamine 2A receptor in human liver microsomes
Measurement: Ki = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cccn2)c1=O
InChIKey: WPBCCSIRQOJBIN-XJDOXCRVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 526.62, ALogP 1.97, HBA 10, HBD 3, PSA 148.21, QED 0.27
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl
InChIKey: KISZMOFCHHISIV-JOCQHMNTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 542.89, ALogP 3.82, HBA 8, HBD 3, PSA 117.65, QED 0.43
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(Nc2ccc3sc(C)nc3c2)c1=O
InChIKey: SCZQZYJOIBQIGS-AIBWNMTMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 579.7, ALogP 4.32, HBA 10, HBD 3, PSA 143.28, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: HDXDXAKYCMKPSF-ZQRQZVKFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 552.59, ALogP 0.59, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCC(Cc2ccccc2)CC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UWYWIWOJPZFFAT-LFQPHHBNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 608.7, ALogP 1.53, HBA 12, HBD 4, PSA 184.58, QED 0.18
Compound (SMILES): CCN[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1
InChIKey: NGHCWGJHYFQFOG-WGSAOQKQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.69, ALogP 4.18, HBA 8, HBD 3, PSA 103.66, QED 0.41
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: YSDNTHYUFYFOEN-AIBWNMTMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 566.66, ALogP 3.35, HBA 10, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3ccsc3)cc1)N2
InChIKey: BFMOQGLGYMZXPC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.45, ALogP 3.81, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)cc1
InChIKey: RAGDORVOHODYFH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.38, ALogP 1.5, HBA 7, HBD 2, PSA 131.11, QED 0.56
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(Br)s3)cc2)CC2CCC1N2C
InChIKey: LUFCSMMNKWCPJV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.37, ALogP 4.92, HBA 4, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GQDJBEWJIKPEQS-LROBGIAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.65, ALogP 1.09, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)N1
InChIKey: JGGFVHVZVBWBKF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.35, ALogP 1.41, HBA 6, HBD 3, PSA 142.11, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(Cl)s3)cc2)CC2CCC1N2C
InChIKey: KCLFVYJVMWCHLK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 375.92, ALogP 4.81, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncc(Br)c3n2)CC1
InChIKey: GZVRXEGFMOGBKP-QAQDUYKDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 541.48, ALogP 4.75, HBA 8, HBD 3, PSA 114.41, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi TIM expressed in Escherichia coli using glyceraldehyde 3-phosphate as substrate in presence of NADH/alphaGDPH measured after 2 hrs by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): Cc1c(-c2cnccn2)ssc1=S
InChIKey: CKNAQFVBEHDJQV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 226.35, ALogP 3.3, HBA 5, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)N1
InChIKey: WKXRIMLOWDOHMN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.44, ALogP 3.5, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H](N)CC3)nc12
InChIKey: MDIWBYRNTPTYQI-QAQDUYKDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.63, ALogP 3.53, HBA 8, HBD 3, PSA 117.65, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: BMXGRFBSHSEZOP-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of human Protein kinase A beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C12C(=O)NC(=O)NC2=O
InChIKey: QBWALRVIJDSECI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 393.4, ALogP 2.35, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1
InChIKey: OFKPBSZSSNDQJL-WGSAOQKQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 497.67, ALogP 4.06, HBA 8, HBD 3, PSA 117.65, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Br)cc1
InChIKey: STYQHICBPYRHQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HHSIUHRARDLCPM-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of human Protein kinase A beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.56, ALogP 3.28, HBA 6, HBD 1, PSA 91.95, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: QSEIHYMIZCHHFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural substrate of GSK-3 in SY5Y cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 495.54, ALogP 2.67, HBA 7, HBD 1, PSA 104.84, QED 0.43
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C
InChIKey: XDCKKLJZZNMBOS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): S=c1ccss1
InChIKey: LZENMJMJWQSSNJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 134.25, ALogP 2.54, HBA 3, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C#N)cnn23)cc1
InChIKey: VESKGNRSKDNTQM-WKILWMFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in the presence of 10 um ATP (Km 50 uM)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.56, ALogP 2.28, HBA 9, HBD 3, PSA 141.44, QED 0.51
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3cccs3)cc1)N2
InChIKey: OJTSMYGJKFOMBK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 327.45, ALogP 3.81, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccs3)cc2)CC2CCC1N2C
InChIKey: LFJPCUHETVUFNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GGRODTCKLDDOBP-KKFHFHRHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.62, ALogP 0.7, HBA 12, HBD 4, PSA 184.58, QED 0.16
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
InChIKey: SGOHSANPZHQNKM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.46, ALogP 1.7, HBA 4, HBD 3, PSA 61.44, QED 0.48
Compound (SMILES): CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: QGMITEXASAKMNV-UHFFFAOYSA-N
Target: Caspase-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Inhibitory concentration against casp-10 in neuronal precursor (NT2) cells
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 561.68, ALogP 2.45, HBA 11, HBD 3, PSA 172.55, QED 0.26
Compound (SMILES): CC1=CC(C)(C)[C@@]2(O)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: YBYPWDKYQLCDNB-VYDXJSESSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 274.36, ALogP 3.19, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]-MCH radioligand to human Melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.51, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UCOGGEXRPKAPHO-AIBWNMTMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 576.7, ALogP 1.87, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CC[C@H]1[Se]C(N)=N[C@@H]1C
InChIKey: KGDKLNPRYLLBRV-RFZPGFLSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 191.14
Compound (SMILES): CC[C@@H]1[Se]C(N)=N[C@@H]1C
InChIKey: KGDKLNPRYLLBRV-UHNVWZDZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 191.14
Compound (SMILES): CC[C@H]1[Se]C(N)=N[C@H]1C
InChIKey: KGDKLNPRYLLBRV-CRCLSJGQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 191.14
Compound (SMILES): CC1=CC(C)(C)[C@@]2(O)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: MEHODSZURFPMSE-KMFMINBZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.81, ALogP 3.84, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Nc1ccc(S(=O)(=O)NC2NN=C(S(N)(=O)=O)S2)cc1
InChIKey: VTGCXQMCXKWQQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Ki value against human carbonic anhydrase VII
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.41, ALogP -1.27, HBA 8, HBD 4, PSA 156.74, QED 0.5
Compound (SMILES): CC1=CC[C@@]2(O)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2(C)C
InChIKey: VHSPWLODCYBGCV-HLLBOEOZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 274.36, ALogP 3.19, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): C[N+]1(C)C[C@@]23C4=C5C6=C7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c%26c%27c(c(c8c8c%10c%13c(c%278)c8c%14c%17c(c%24c%22%18)c%268)[C@@]72C1)[C@H]%25[C@@H]3C=%23[C@@H]4[C@H]%21c1c5c2c3c(c1-%20)[C@H]([C@H]%19%16)[C@@]1(C[N+](C)(C)C[C@]%12%151)C3=C%11[C@H]9[C@H]62.[I-].[I-]
InChIKey: KBPQVWUBVGLKRQ-LNHPXXNLSA-L
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 872.99, ALogP 11.69, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@@H]%19[C@H]2c4c6c9c%10c(c4-%18)[C@@H]%17[C@@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@@]8%114)[C@H]9[C@@H]7C5=C6[C@]23C1.[I-].[I-]
InChIKey: FOLRZVDNLGHIOC-DMXXOQFQSA-L
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 870.97, ALogP 13.46, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): CCCCCCCCCC[N@+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c%19c(c%18%14)c9c%13c%10c6c9c24)C2=C4c6c(c-%16c9c%10c6[C@H]([C@@H]5C7=C%10[C@]5(C[N+](C)(C)C[C@]8%115)[C@H]9[C@H]%15%12)[C@@]43C1)[C@@H]%17[C@H]2%20.[I-].[I-]
InChIKey: ICPUWTORQSFCPE-BHVUHMJOSA-L
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 997.21, ALogP 16.97, HBA 0, HBD 0, PSA 0, QED 0.08
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cscc3Br)cc2)CC2CCC1N2C
InChIKey: AKZNIBWGGYEGKL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 420.37, ALogP 4.92, HBA 4, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CC[C@@H]1[Se]C(N)=N[C@H]1C
InChIKey: KGDKLNPRYLLBRV-WHFBIAKZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 191.14
Compound (SMILES): CC[C@@H]1N=C(N)[Se][C@H]1C
InChIKey: TWHXDFKGBONPPR-WHFBIAKZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 191.14
Compound (SMILES): CC[C@H]1N=C(N)[Se][C@H]1C
InChIKey: TWHXDFKGBONPPR-CRCLSJGQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 191.14
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(CC)nc(NCc2nonc2C)c1=O
InChIKey: QFAGZHXWKDBXGQ-AIBWNMTMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.7, ALogP 1.65, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CC[C@@H]1N=C(N)[Se][C@@H]1C
InChIKey: TWHXDFKGBONPPR-UHNVWZDZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 191.14
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: TVKGACNFKXXAEF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.35, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(I)s3)cc2)CC2CCC1N2C
InChIKey: ADBVHMDNZYEBHZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.37, ALogP 4.76, HBA 4, HBD 0, PSA 29.54, QED 0.48