lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: YHBAUSHIRREVLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 535, ALogP 5.69, HBA 5, HBD 2, PSA 107.08, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: UXXTUTFFBPWTOZ-ACEFPKFPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human fibroblast collagenase.
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 593.66, ALogP 5.56, HBA 5, HBD 4, PSA 133.83, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JKUAGTDNRMQMGX-BYNCPHGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 567.1 nM (pChEMBL 6.25)
Descriptors: MW 757.91, ALogP -0.29, HBA 10, HBD 9, PSA 272.14, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-WOVUZPOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-CJKOIZGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3c(c4c5cccc(O)c5n(C5OC(CO)C(O)C(O)C5O)c4c4[nH]c5c(O)cccc5c34)C2=O)cc1
InChIKey: UWOPKOSSRYHQNU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 688.67, ALogP 1.61, HBA 12, HBD 8, PSA 234.88, QED 0.12
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MXOVIZLCZVKFEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.95, ALogP 5.76, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: UPCNRLYOUPHLAH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 478.91, ALogP 4.74, HBA 5, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: GBNYOANAAKFYIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.92, ALogP 4.6, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)[C@H](C)NC(=O)[C@H](C)NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: NQIXDTDBVQANSX-XZVIONEGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human fibroblast collagenase.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 745.86, ALogP 4.95, HBA 6, HBD 5, PSA 174.01, QED 0.12
Compound (SMILES): CC(=O)N1CCCC1C(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: FDWJCEDPTNPQLJ-GPPFSWFQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human fibroblast collagenase.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 683.79, ALogP 3.65, HBA 6, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YIABLPRBQVUUAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.9, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1664.91
Compound (SMILES): CC1(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: UFWPYANZTHOAEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 391.99, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-RFPFOJJUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CDBSOQNHMUTLEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.01, ALogP 4.82, HBA 5, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: SQDPMXOFVRWYMR-DJHFWHLDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human fibroblast collagenase.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 607.69, ALogP 5.95, HBA 5, HBD 4, PSA 133.83, QED 0.16
Compound (SMILES): O[C@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-NVQXNPDNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter in rat striatum using [3H]citalopram as radioligand
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCC(=O)O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: HAUSKZCLZIFMCQ-RBJSKKJNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter in rat striatum using [3H]nisoxetine as radioligand
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.6, ALogP 6.17, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-YYPWWLTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIKey: CAYJBRBGZBCZKO-BHGBQCOSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 598.67, ALogP 2.82, HBA 8, HBD 3, PSA 156.7, QED 0.21
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CCC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XIGWRMXCBASJKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.9, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIXUZLJWMWYQSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.04, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-DBBXXEFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-DBBXXEFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: OXOCBMINRFJHLS-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter in rat striatum using [3H]citalopram as radioligand
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.52, ALogP 5.41, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Fc1ccc(CN2CC=C(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VKSQKCXBMWPAJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter in rat striatum using [3H]citalopram as radioligand
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.53, ALogP 6.15, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XNPXCWOQSAQIEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 403.54, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-BKMJKUGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter in rat striatum using [3H]citalopram as radioligand
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: HZWWMRNNXWFLMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.95, ALogP 5.48, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): Ic1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: HLDXQIZPYLLWBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.15, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-CPADYZMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): OC1CN(Cc2ccc(F)cc2)CC[C@@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-FPSALIRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter in rat striatum using [3H]citalopram as radioligand
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIKey: QOHFBKIKGAINLL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.47, ALogP 5.06, HBA 6, HBD 2, PSA 71.25, QED 0.38
Compound (SMILES): CCOc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIKey: DMLMULMWAGUVQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 510.51, ALogP 5.87, HBA 6, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIKey: MUBFOUDNGKIFMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.52, ALogP 5.65, HBA 7, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: BFHKONATEMTJLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.46, ALogP 5.48, HBA 5, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(N)=O)c1
InChIKey: JLCDXYUIYXCSEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 260.3, ALogP -0.03, HBA 6, HBD 3, PSA 123.09, QED 0.69
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): CCCCCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: ZDOWVJFTJBBSAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.6, ALogP 5.34, HBA 5, HBD 2, PSA 80, QED 0.48
Compound (SMILES): CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: OYCWDHDJTHQWFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 343.52, ALogP 4.17, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): CCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: MBNBZXNACITBKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 245.33, ALogP 1.43, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZOSLWYPGKZWGQK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.01, ALogP 4.82, HBA 5, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): COc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: HDNCDAIQTLSPPL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.43, ALogP 2.46, HBA 7, HBD 2, PSA 98.46, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: XDQRBLYRUNYSPJ-MWHXNUDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 828.99, ALogP -0.97, HBA 11, HBD 11, PSA 301.24, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-MYEXFQPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 266.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-CKGIDNKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 407.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: ONMGGZXFFLHFSX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 517.01, ALogP 5.55, HBA 5, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(O)c2ccccc2)c1
InChIKey: UFLGFZJGNWQDJQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 323.4, ALogP 1.95, HBA 6, HBD 3, PSA 100.23, QED 0.8
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(Cl)cc2)c1
InChIKey: ZWDTZORUEWRXEV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.86, ALogP 3.14, HBA 6, HBD 3, PSA 92.03, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccccc1)N2
InChIKey: JEZUFWYDKGYUCS-DBBXXEFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 245.32, ALogP 2.08, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(Cl)c2)c1
InChIKey: JEJKECLVSUQMHZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 357.85, ALogP 3.1, HBA 6, HBD 2, PSA 89.23, QED 0.88
Compound (SMILES): CCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: LYIAPCQBECZCGT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: XBCIKUZXKQMGHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.47, ALogP 4.56, HBA 5, HBD 1, PSA 62.52, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccccc2)CC1
InChIKey: DEBXCTLSFPSLKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.48, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)C(=O)O
InChIKey: XGBZCNBGRVNZRS-JUODMZLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 542.7, ALogP 0.78, HBA 7, HBD 4, PSA 161.98, QED 0.26
Compound (SMILES): O=C(Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
InChIKey: IIVPRVZZJSGVHM-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 593.71, ALogP 1.55, HBA 8, HBD 4, PSA 155.47, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)C(=O)[C@H](CC1CCNCC1)NC(=O)[C@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: APMJXWYGVOBYKJ-AJQTZOPKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 594.76, ALogP 3.96, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1
InChIKey: VAHDNXLTPLSBHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.85, ALogP 2.79, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): O=C1/C(=C\c2ccccc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SVSXJEHCGDMBTP-QOMWVZHYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 458, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1Cc1c[nH]c2cc(F)ccc12
InChIKey: GQTCTQRKCLZYOT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 4.85, HBA 2, HBD 2, PSA 57.25, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DJGZZEUZZHAVEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.9, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): OB(O)c1ccc(Cl)cc1Cl
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentus
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 190.82
Compound (SMILES): N=C(N)Nc1ccc(C(=O)O)cc1
InChIKey: SXTSBZBQQRIYCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 179.18, ALogP 0.69, HBA 2, HBD 4, PSA 99.2, QED 0.4
Compound (SMILES): O=C(CN1CCCCC(NS(=O)(=O)Cc2ccccc2)C1=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
InChIKey: GZNIESCUBHGBRT-GEVKEYJPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 611.77, ALogP 1.25, HBA 7, HBD 4, PSA 153.78, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1)C(=O)[C@H](CC1CCNCC1)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1NCC[C@H]2CCCC[C@H]21
InChIKey: WJAVJDNRILGCRZ-IURCNINISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 551.73, ALogP 1.91, HBA 6, HBD 4, PSA 119.64, QED 0.35
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCCCNC(=O)C(C)(C)C)CC1
InChIKey: BXDBIOHPDJQSGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.95, ALogP 3.41, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccnc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FYSWFXXEYMAVNL-XIEYBQDHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.99, ALogP 4.83, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)c1nccs1
InChIKey: QKNLMIPXSWFEPI-NRSZHQCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 581.81, ALogP 2.47, HBA 8, HBD 3, PSA 137.57, QED 0.32
Compound (SMILES): O=C(O)CCn1ccnc1
InChIKey: VSFNAZLYGOOSEY-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 140.14, ALogP 0.36, HBA 3, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): CN1C(=O)/C(=C\c2ccsc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BLZAGSMIZITJHD-QGOAFFKASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 4.6, HBA 3, HBD 0, PSA 32.67, QED 0.63
Compound (SMILES): OC1CC2CCCCC2CC1N1CCC(c2ccccc2)CC1
InChIKey: KBAUXYUOKBLCFC-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.49, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: CMFMDHVGTDZSEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 580.79, ALogP 8.75, HBA 3, HBD 2, PSA 69.64, QED 0.16
Compound (SMILES): COc1ccc(C)cc1NC(=O)N(CCc1ccc(SC(C)(C)C(=O)O)cc1)CCc1ccc(-c2ccccc2)cc1
InChIKey: KYTZUDSIEJIRJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gamma ligand binding domain
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 582.77, ALogP 7.95, HBA 4, HBD 2, PSA 78.87, QED 0.17
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against Thrombin.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: SLSMPCDNDAFDRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.91, ALogP 3.67, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ITORASWVZJDYAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.47, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: RPFWNZCMXJFXJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.47, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VNGXWCQDWFYDOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.92, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)OCCC2CCN(C(=N)N)CC2)c2ccccc2)c1
InChIKey: PAZBPIOYCPMZGY-HXUWFJFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.54, ALogP 1.98, HBA 5, HBD 5, PSA 158.38, QED 0.23
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to Rattus norvegicus (rat) chimeric dopamine D3 trunk/D3 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NDLFGMFEIAWZRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.92, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(C)CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC(C)C)c1=O
InChIKey: JXMNUSHGVIUZOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.52, ALogP 2.5, HBA 7, HBD 2, PSA 127.05, QED 0.55
Compound (SMILES): CC(C)CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC(C)C)c1=O
InChIKey: XNCIQXPNALANLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 354.45, ALogP 3.26, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: SLZBEPLWGGRZAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A 23187-stimulated 5HETE production by HPLC analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
InChIKey: HRWQHFZQHIUCCC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 278.36, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC[S+]([O-])c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: JYYACAFJPRJWFF-QGJJGRFCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.74, ALogP 5.53, HBA 4, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FPIITTSILJWFFP-LGUFXXKBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.45, ALogP 6.09, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)NCC2CCC(CN)CC2)c1
InChIKey: FTSAAOMVOZMPMU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 345.45, ALogP 0.58, HBA 4, HBD 5, PSA 134.09, QED 0.36
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
InChIKey: AFJYDYSZZNSFID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 503.89, ALogP 5.98, HBA 4, HBD 2, PSA 74.01, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-UXCJWJQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its binding affinity against opioid receptor mu using [3H]DAGO as radioligand.
Measurement: Ki = 2351 nM (pChEMBL 5.630000114440918)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: XXXUSCSPGNMVOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.92, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JDMPDERDGMRNFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.98, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-MYKUNDNFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: OMZDIKJNJMPWHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.37, ALogP 3.51, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)c1
InChIKey: CCNMUIQVMINDIR-HSZRJFAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.98, ALogP 3.44, HBA 4, HBD 3, PSA 102.52, QED 0.38
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentus
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 200.83
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: MBYIBRUTNFFDFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.29, ALogP 0.64, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COC1(c2cncs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: OPSLGEKMOXAZEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)NCC(=O)NC(CC1CCNCC1)C(=O)c1nccs1
InChIKey: HAXCRJUOVXOSCT-MUMRKEEXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.66, ALogP 1.33, HBA 8, HBD 5, PSA 149.52, QED 0.25
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(C(=N)N)c1
InChIKey: JEVDJZVOIXYJFV-HXUWFJFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.46, ALogP 3.03, HBA 4, HBD 3, PSA 105.27, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: PQFWDEHWRAAFCF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 493.56, ALogP 4.02, HBA 6, HBD 2, PSA 108.15, QED 0.32
Compound (SMILES): CC1(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)CCCCC1
InChIKey: BSOHQWLHOBZOOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.93, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: BHHPGXYNBQCNQM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.93, ALogP 5.07, HBA 5, HBD 1, PSA 62.52, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: JQBLHYGULYHUIM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 578.65, ALogP 4.44, HBA 7, HBD 2, PSA 141.22, QED 0.31
Compound (SMILES): CCCCC(C)(C)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KWXDZKMCZUIKDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cn1nc2nc(N)n3nc(-c4ccco4)nc3c2c1Nc1ccc(O)cc1
InChIKey: LCVAZAVJTMEJQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.35, ALogP 2.3, HBA 10, HBD 3, PSA 132.32, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: XCVGQMUMMDXKCY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23