lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: SQHRONMOLLICCQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 662.69, ALogP 3.04, HBA 14, HBD 2, PSA 189.11, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccncc1
InChIKey: PQJLYRULHJYQDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNc2ccc3ccn(Cc4ccc(C(=N)N)cc4)c3c2)cc1
InChIKey: JSNQWVTZRUUWMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.5, ALogP 3.87, HBA 4, HBD 5, PSA 116.7, QED 0.24
Compound (SMILES): N=C(N)c1ccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)cc1
InChIKey: NEVMDYGUHHBCRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.58, ALogP 6.36, HBA 4, HBD 4, PSA 113.9, QED 0.16
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: QBDNLKBBUVVEAO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 485.46, ALogP 4.49, HBA 6, HBD 3, PSA 104.45, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)=CCC2
InChIKey: HBJIMGXWEHAIDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 406.57, ALogP 5.03, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3ccccc32)CC1
InChIKey: HIHMWBRIJRFADD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1
InChIKey: SBSZVKMEHYGLPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.54, ALogP 4.75, HBA 4, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: INOQUZXUCBEROH-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.86, ALogP 3.2, HBA 7, HBD 2, PSA 79.1, QED 0.72
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N3CCCCC3CO)nc21
InChIKey: CHIPNLIUTFFIAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.89, ALogP 3.59, HBA 7, HBD 2, PSA 79.1, QED 0.7
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCCCCCP(=O)(O)O)c2n1
InChIKey: USQGLMQRKBGWGQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.38, ALogP 2.41, HBA 7, HBD 4, PSA 147.38, QED 0.35
Compound (SMILES): Nc1nc(O)c2ncn(COCCCCCP(=O)(O)O)c2n1
InChIKey: JAWNLUOINMAFER-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.27, ALogP 0.44, HBA 8, HBD 4, PSA 156.61, QED 0.4
Compound (SMILES): COC(=O)c1cccc2c3cc(-c4ccccc4)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12
InChIKey: VORBNABBCOWPLV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.5, ALogP 4.57, HBA 7, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): CCOC(=O)CCC(=O)N(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: MEWPKKDIYAHCHV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 581.72, ALogP 4.97, HBA 7, HBD 3, PSA 141.39, QED 0.14
Compound (SMILES): CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: QFVNCLWGZGECGE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.68, ALogP 4.82, HBA 6, HBD 4, PSA 135.32, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(Cc2ccccc2)[nH]1
InChIKey: ZHLUQLUVEWMCJN-WDYNHAJCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 598.75, ALogP 5.58, HBA 4, HBD 5, PSA 143.21, QED 0.15
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: YUCMWAUBTFDJIZ-CTYIDZIISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.89, ALogP 3.96, HBA 7, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: DYAAPRUNBKMNMF-GASCZTMLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.47, ALogP 3.14, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): CCc1cc(CCc2nc3cccc(C)c3o2)c(O)nc1C
InChIKey: RLBNGNODRRYBOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.37, ALogP 3.89, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: DOBLJOQYRCFSEU-NTEUORMPSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.41, ALogP 4.71, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: CHLXSJALJVYDID-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.75, ALogP 4.57, HBA 9, HBD 2, PSA 145.81, QED 0.27
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: GWVRRZASHHOARI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 618.78, ALogP 4.96, HBA 9, HBD 2, PSA 145.81, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc(CCc3ccc(O)c(O)c3)cc2)c(O)c1
InChIKey: PYEAMGHYWYAFTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 4.17, HBA 4, HBD 3, PSA 81, QED 0.58
Compound (SMILES): O=C(Nc1ccc(CCCCc2ccc(O)c(O)c2)cc1)c1ccccc1O
InChIKey: FWMHHKDAKAJXOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.44, ALogP 4.62, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O
InChIKey: CCQQISILGFBECU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membrane
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.48, ALogP 5.03, HBA 4, HBD 2, PSA 88.52, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2
InChIKey: XGJBTUNWSSZAJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.53, ALogP 5.74, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SYKZOUNLFRNQDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: SESNYPNPIJXNNP-DSYZROQBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 602.84, ALogP 7.15, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: JABMRQOJSAZJAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 454.58, ALogP 4.67, HBA 5, HBD 3, PSA 104.01, QED 0.3
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): Cc1nc2ncccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(Cl)c23)cc1
InChIKey: KZXPEYWFHZVBCJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.95, ALogP 5.16, HBA 6, HBD 0, PSA 73.02, QED 0.34
Compound (SMILES): CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RCAXDUZVJIMXJF-UFZHQWOOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 620.81, ALogP 6.04, HBA 7, HBD 1, PSA 80.06, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: RJVRDLDDCGQDGE-PBFQYQTBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 620.81, ALogP 6.04, HBA 7, HBD 1, PSA 80.06, QED 0.25
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)N(C)C)c23)cc1
InChIKey: GTOLUNAZLSXFSR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.58, ALogP 4.21, HBA 7, HBD 0, PSA 93.33, QED 0.33
Compound (SMILES): CCCCNC(=O)Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1
InChIKey: VORFALUWTZNDEJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 484.15, ALogP 3.94, HBA 6, HBD 3, PSA 104.44, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1
InChIKey: MSWKBUUTMHCNPE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 427.06, ALogP 2.98, HBA 6, HBD 2, PSA 92.41, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIKey: MDPXBTVEVMPBMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(CN2CCNC(Cc3c[nH]c4ccccc34)C2)cc(C(F)(F)F)c1
InChIKey: CVJXAAMXYMIAEU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 441.42, ALogP 5.22, HBA 2, HBD 2, PSA 31.06, QED 0.54
Compound (SMILES): Cc1nc2cnccc2n1CN1CCN(S(=O)(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: ZUWVHCOUMRXECJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 575.67, ALogP 3.99, HBA 8, HBD 0, PSA 96.57, QED 0.31
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C(\C)c2cccc(OC(=O)N[C@@H](CC(C)C)C(=O)N(CCN(Cc3ccc(C(=O)OC)cc3)Cc3ccc(C(=O)OC)cc3)Cc3ccc(Cl)cc3)c2)SC1=S
InChIKey: XSCNWDDJCOTNGB-CQCNUHHPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 957.57, ALogP 8.3, HBA 13, HBD 1, PSA 161.09, QED 0.04
Compound (SMILES): Cn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: GSRFNZQXYDIODH-DEIXXNFJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 554.78, ALogP 5.94, HBA 5, HBD 1, PSA 61.6, QED 0.35
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12
InChIKey: LOCWHPYADPPCAK-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 561.55, ALogP 7.38, HBA 3, HBD 1, PSA 43.78, QED 0.24
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cc(Cl)nc(Cl)c1
InChIKey: JRVPVKHCCBQREK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.25, ALogP 4.02, HBA 3, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cccnc1
InChIKey: CQXUMDKFHPMKDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.36, ALogP 2.72, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCN(CC(CCN1CCC(OC(C)=O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccs1
InChIKey: RRMBPRCSYFQDBN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 573.59, ALogP 7.25, HBA 5, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): O=C(CCc1ccncc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KAVQUKCTJVLFSB-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 561.53, ALogP 6.46, HBA 3, HBD 2, PSA 74.85, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(CC3CC3)[nH]c2n(CCC)c1=O
InChIKey: FDKJUHWDJCKHFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.37, ALogP 1.66, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): CCCCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: PHUIWGMGVRLGCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.55, ALogP 4.56, HBA 5, HBD 2, PSA 80, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)C[C@@H](C)CS)cc1
InChIKey: QGVCPEQAAKTMNX-VIFPVBQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.38, ALogP 2.03, HBA 4, HBD 1, PSA 43.37, QED 0.82
Compound (SMILES): CCC(C)c1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: VAFXSZNDHFVLNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 496.66, ALogP 5.88, HBA 5, HBD 3, PSA 104.01, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)=CCC2
InChIKey: MXEYHCIDRRWILS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIKey: FUCWJKJZOHOLEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.3, ALogP 2.85, HBA 7, HBD 2, PSA 119.36, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNc2ccc3ccn(-c4ccc(C(=N)N)cc4)c3c2)cc1
InChIKey: VNQKECPRYVZURH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: NZOSZZWWOMARMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.58, ALogP 3.04, HBA 12, HBD 2, PSA 179.88, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(OC)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: WUOVQUPKHAFCDO-QOCRQHEPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 590.78, ALogP 6.04, HBA 6, HBD 1, PSA 70.83, QED 0.31
Compound (SMILES): CCn1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21
InChIKey: RYMVLPRCPUDOKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.34, ALogP 2.13, HBA 7, HBD 3, PSA 87.89, QED 0.65
Compound (SMILES): CC(C)c1cc2c3cccc(C(=O)O)c3nc-2c(O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: CQHYYXUKHDTJCR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.46, ALogP 3.94, HBA 6, HBD 3, PSA 121.52, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C2CC2)s1
InChIKey: OEZIRUDUAQYUQS-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 565.74, ALogP 5.6, HBA 5, HBD 4, PSA 127.42, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C2CC2)o1
InChIKey: RYILNFVKWBUBQJ-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 549.67, ALogP 5.13, HBA 5, HBD 4, PSA 140.56, QED 0.28
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: ZFISXVCGLSYRRJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 656.79, ALogP 4.54, HBA 11, HBD 2, PSA 171.59, QED 0.18
Compound (SMILES): CCc1cc(CCc2nc3ccccc3o2)c(S)nc1C
InChIKey: VRKMJGDGFOBMKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 298.41, ALogP 4.17, HBA 4, HBD 1, PSA 38.92, QED 0.73
Compound (SMILES): CCn1cnc2c(Nc3cccc(OC)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: BSXHXBRBSQUJGH-OKILXGFUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.48, ALogP 3.28, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): CCn1cnc2c(Nc3ccc(F)cc3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: GPINDKALSCBEKJ-OTVXOJSOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.45, ALogP 3.41, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3ccsc32)CC1
InChIKey: LDTVGAHUVYKQFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 370.56, ALogP 4.78, HBA 4, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c(O)c1Br
InChIKey: UEWLSRJNAUUMPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 635.93, ALogP 7.03, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1
InChIKey: MSFQEZBRFPAFEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 187.22, ALogP 0.34, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: LOITXWAIWLBDGR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 482.63, ALogP 5.49, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): CCCc1ccc2c(n1)Oc1ccc(C(C)C(=O)O)cc1C2
InChIKey: OCTDJCWWFYBDDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against COX-1 from ram seminal vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.35, ALogP 3.92, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): O=C(c1ccc(O)cc1O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HKDQDHNTRCZHQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 349.21, ALogP 2.05, HBA 9, HBD 2, PSA 186.95, QED 0.46
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4ccccc43)cc1)cn2C(=O)N1CCCC1
InChIKey: HWHDWKHODJSTCQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 520.59, ALogP 5.43, HBA 7, HBD 0, PSA 86.43, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)=CCC2
InChIKey: CEYYNGCQKHKNRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): Nc1nc(O)c2nnn(CCCCCCP(=O)(O)O)c2n1
InChIKey: SVSSVSDDWYLQOJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 316.26, ALogP 0.25, HBA 8, HBD 4, PSA 160.27, QED 0.41
Compound (SMILES): Nc1nc2c(cnn2COCCCCCCP(=O)(O)O)c(=O)[nH]1
InChIKey: AGSSCZXUUJHUKN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.3, ALogP 0.41, HBA 7, HBD 4, PSA 156.35, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIKey: AGYACKHGRRTDEN-VNJQJXRGSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 625.73, ALogP -1.64, HBA 8, HBD 8, PSA 234.84, QED 0.1
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: DNIIBGYNGASUDE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 636.75, ALogP 2.75, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1
InChIKey: IHNYAHCZDRILEC-AAEUAGOBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 321.38, ALogP 0.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: HRMFOWHCPWWSTB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.25, ALogP 0.33, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): O=C(NO)C(=O)NCCN(C(=O)C(=O)NO)c1cccc2ccccc12
InChIKey: VMVSKQSBVKMLRK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.33, ALogP -0.7, HBA 6, HBD 5, PSA 148.07, QED 0.28
Compound (SMILES): Cc1nc2cnccc2n1N1CCN(S(=O)(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: ISYZSGJUQNHXPL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.64, ALogP 3.67, HBA 8, HBD 0, PSA 96.57, QED 0.33
Compound (SMILES): CCCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: LICJLIVFDQFASY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 418.43, ALogP 3.26, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): Cc1ccc(/C=C/c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: DAKTYJUJTJUDLB-BQYQJAHWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.36, ALogP 5.09, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)n1
InChIKey: DJISHDONRUFUKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 498.57, ALogP 4.43, HBA 7, HBD 3, PSA 139.96, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: ROZCHGABHNQZLU-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 625.73, ALogP 2.9, HBA 7, HBD 5, PSA 172.74, QED 0.15
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: DQINTDUSYVMMHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCC)cc2)cc1
InChIKey: SFQDUATXFZWGHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.46, ALogP 2.4, HBA 8, HBD 0, PSA 105.2, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: QVCAKYMDCCPESN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 329.49, ALogP 3.78, HBA 5, HBD 2, PSA 80, QED 0.71
Compound (SMILES): CCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: SHKQYLGCCJGWKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 315.47, ALogP 3.39, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCCCP(=O)(O)O)c2n1
InChIKey: XXGKNOBQPHHBCK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.32, ALogP 1.63, HBA 7, HBD 4, PSA 147.38, QED 0.4
Compound (SMILES): CCn1nc(Cc2ccc(O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RXLHNEPWLCJVNN-HMQVCXRFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 602.79, ALogP 6.27, HBA 6, HBD 2, PSA 81.83, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(O)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: AYQPUUZHDGKDRB-KLTPPHAJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 576.76, ALogP 5.73, HBA 6, HBD 2, PSA 81.83, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: FXLAPFPCYPOHJC-YFWLMSIWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.3
Compound (SMILES): CCn1nc(Cc2cccc(C#N)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: WWLFYENFGVFYOB-HTGHOQDLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 571.74, ALogP 5.51, HBA 6, HBD 1, PSA 85.39, QED 0.35
Compound (SMILES): CCn1nc(Cc2ccc(F)cc2F)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: FMXSKMJVOKFBNU-IUGUYLHOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.71, ALogP 5.92, HBA 5, HBD 1, PSA 61.6, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
InChIKey: OLAPPGSPBNVTRF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.21, ALogP 1.63, HBA 4, HBD 4, PSA 149.2, QED 0.67
Compound (SMILES): Nc1nc(O)c2ncn(COCCCCOP(=O)(O)O)c2n1
InChIKey: FRXGIEXXSZGHSR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 333.24, ALogP -0.02, HBA 9, HBD 4, PSA 165.84, QED 0.38
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NCc4cccc(C(=N)N)c4)cc32)cc1
InChIKey: NDVYPPXCMRMWBA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): Cc1cccc2c1c(C(=O)CN1CCC(n3c(C)nc4cnccc43)CC1)cn2C(=O)N(C)C
InChIKey: JPNOFTWFUNXWBC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.57, ALogP 4.05, HBA 7, HBD 0, PSA 76.26, QED 0.43
Compound (SMILES): Nc1nc(O)c2nnn(COCCCCCP(=O)(O)O)c2n1
InChIKey: AGYFGGVDBMZSLZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.26, ALogP -0.17, HBA 9, HBD 4, PSA 169.5, QED 0.38
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)ncn3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: AWEIIFPVOMBPBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.55, ALogP 4.36, HBA 5, HBD 3, PSA 104.01, QED 0.32
Compound (SMILES): CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: XUCUUSDIHUJLCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.37, ALogP 4.13, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)ncnc1OCC#CCO
InChIKey: WITCSGJQNAEGBT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.53, ALogP 2.97, HBA 9, HBD 2, PSA 132.76, QED 0.44
Compound (SMILES): COc1ccccc1-c1nc(O)c2c(n1)c(C)nn2C
InChIKey: JPIGRMGHGSXTLH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 2.05, HBA 6, HBD 1, PSA 73.06, QED 0.77
Compound (SMILES): CN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: VPRYTWJJTHHMAL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 216.24, ALogP 0.53, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: SLPTWXCDRZNNNT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 495.54, ALogP 4.29, HBA 8, HBD 0, PSA 99.32, QED 0.27
Compound (SMILES): COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIKey: KNDXQXFWDHGPRX-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 481.36, ALogP 4.01, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): C#CCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: BJMGMPTWKFSUES-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.26, ALogP 0.53, HBA 3, HBD 1, PSA 63.4, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(O)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: AYQPUUZHDGKDRB-MQMFKJKRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 576.76, ALogP 5.73, HBA 6, HBD 2, PSA 81.83, QED 0.3
Compound (SMILES): CC(C)c1ccc2c(n1)Oc1ccc(C(C)C(=O)O)cc1C2
InChIKey: MMIRZQQWYBXRRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against COX-1 from ram seminal vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.35, ALogP 4.09, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): C=CCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: YIWKQBAAMVQYSJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 242.28, ALogP 1.08, HBA 3, HBD 1, PSA 63.4, QED 0.49
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3ccc(-c4ccc(F)cc4)cc23)cc1
InChIKey: YVKILYGWHWHBGB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.59, ALogP 6.31, HBA 6, HBD 0, PSA 73.02, QED 0.24
Compound (SMILES): Cc1ccc(SC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ASPMVRDUGVULQL-UHFFFAOYSA-N
Target: Carboxypeptidase G2 (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I056
Assay: Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 297.33, ALogP 2.11, HBA 4, HBD 3, PSA 103.7, QED 0.69
Compound (SMILES): CCn1nc(Cc2ccc(C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: GNLVMLODDVHEOL-HQRWHSCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 574.79, ALogP 6.34, HBA 5, HBD 1, PSA 61.6, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: RAYOIOHGOVQFJQ-XQJICNLXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 574.79, ALogP 6.34, HBA 5, HBD 1, PSA 61.6, QED 0.29