lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: BFHQGCXVEJLAPS-XDZXDJIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 547.52, ALogP 5.24, HBA 6, HBD 0, PSA 59.08, QED 0.33
Compound (SMILES): COC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCc2cccnc2)c1
InChIKey: JCPKXZXGYGYMRQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme from human microsomal platelet preparation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.02, ALogP 4.15, HBA 5, HBD 1, PSA 85.36, QED 0.41
Compound (SMILES): O=C(O)Cc1cc(CCCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCc2cccnc2)c1
InChIKey: ZBJQLRGDWNJGKA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane synthase enzyme from human microsomal platelet preparation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.99, ALogP 4.06, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(C[C@H]1S[C@H](c2cccc(Cl)c2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: SMHZUWBSJWWGFJ-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 595.17, ALogP 3.98, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): Cc1ccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)cc1-c1ccco1
InChIKey: MUGWAZFPVOJGSV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.49, ALogP 6.98, HBA 4, HBD 1, PSA 45.84, QED 0.3
Compound (SMILES): Cc1c(CN(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IOUKACTYDLOGHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.49, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: LFISDUDYQBWOKG-FIWUVGJJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.62, ALogP 3.39, HBA 8, HBD 3, PSA 158.82, QED 0.19
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(CC)cccc1CC
InChIKey: FBRAMUFBRPEQDV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 359.6, ALogP 7.31, HBA 1, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): O=Nc1c(O)nc2c(F)c(Cl)c(F)cc2c1O
InChIKey: XPNBCSLTUFAWSU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 260.58, ALogP 2.98, HBA 5, HBD 2, PSA 82.78, QED 0.61
Compound (SMILES): O=Nc1c(O)nc2c(F)c(F)c(F)c(F)c2c1O
InChIKey: GBHKIEMWEZGEJZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 262.12, ALogP 2.6, HBA 5, HBD 2, PSA 82.78, QED 0.36
Compound (SMILES): CSc1cc2c(cc1Br)CCN2C(=O)Nc1cccnc1
InChIKey: NNCRFNLFHJBBBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.27, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(C3CCCCC3)cs2)c1
InChIKey: ZWYNPMFLCGQQOM-LILAQJHVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 589.87, ALogP 9.25, HBA 5, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): c1ccc(CCN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1
InChIKey: HQXCPXHVSRWLFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 380.54, ALogP 6.26, HBA 1, HBD 1, PSA 19.03, QED 0.43
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2C2CCCNC2)cc1
InChIKey: VMCOPKACEUYYIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 312.36, ALogP 4.58, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CC(C)c1csc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1
InChIKey: LTURHORKNMDSTF-ZRAZOOHCSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 549.8, ALogP 8.33, HBA 5, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(C(=O)OC)ccc1OC
InChIKey: PADORSBNKGPFCT-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.64, ALogP 7.46, HBA 4, HBD 1, PSA 64.63, QED 0.14
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: UFWVDYDZMXVCCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.75, ALogP 3.64, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SUFUKZSWUHZXAV-BTJKTKAUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): O=C(C[C@H]1S[C@H](Cc2ccccc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: YUFUNNZREPADLF-GRKNLSHJSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.75, ALogP 3.2, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccncc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: SNIIIOKIMZKCCI-PDDLMNHVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 561.71, ALogP 2.72, HBA 7, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): OC(CN(Cc1ccc(N2CCOCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: LFEQRRUBHUAAAB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 538.57, ALogP 6.51, HBA 6, HBD 1, PSA 58.31, QED 0.26
Compound (SMILES): CC1=C(C(=O)NCC(C)CN2CCC(C#N)(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: VSLQTFZJPROMOL-BDPMCISCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 507.59, ALogP 3.55, HBA 5, HBD 2, PSA 98.12, QED 0.6
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2OCCOc2cc(C(=O)O)ccc2OCCn2ccnc2)O[C@@H]1c1ccccc1O
InChIKey: GJSZDERTNPFMPW-AZJUMMGDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 658.7, ALogP 6.04, HBA 10, HBD 3, PSA 158.8, QED 0.09
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3cc(C(=O)O)ccc3OCCn3ccnc3)c2)O[C@@H]1c1ccccc1O
InChIKey: YNDBUSZDPMNZOU-UMRUFFLZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 658.7, ALogP 6.04, HBA 10, HBD 3, PSA 158.8, QED 0.09
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(F)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: SFYPMGNXWIDSRM-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 613.16, ALogP 4.12, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cc1ccc([C@H]2S[C@H](CC(=O)NCc3cccc4ccccc34)C(=O)N2CC(=O)NCCCN2CCOCC2)c(C)c1
InChIKey: LRAQMPXGXXDLTA-CYTLCNBWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 588.77, ALogP 3.94, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(F)cc2F)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: SBMONJIQGAOGFP-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 596.7, ALogP 3.61, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: HVPNNRDBKPWWGS-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against [125I]MDC binding to human Chemokine receptor type 4 expressed in murine pre-B cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 696.71, ALogP 5.37, HBA 6, HBD 2, PSA 90.98, QED 0.21
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor expressed in 293 cells using [3H]ketanserin
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CSc1c(Cl)cc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: GUPRPPNDFYELMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.26, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cc1c(Cl)cc2c(c1Cl)CCN2C(=O)Nc1cccnc1
InChIKey: MCMJACABBYFBRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 322.19, ALogP 4.29, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cccc1C(C)C
InChIKey: OGTSCYFCYWRHQJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.6, ALogP 7.61, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): CC(C)(C)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: NJCWASKCTHVLLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.83, ALogP 4.63, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(Cl)c(C(F)(F)F)cc21
InChIKey: PDBHPNFGDHQUIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.72, ALogP 4.35, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CCCNC2)cc1
InChIKey: FYHCOUIJWCQUMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 276.38, ALogP 4.3, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CC(C)(C)c1csc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1
InChIKey: OHLNSLXHVDAVHC-NCJIYNIUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.83, ALogP 8.5, HBA 5, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): OC(CNc1ccc(Cl)cc1)CON=C(C1CC1)C1CC1
InChIKey: BJPHVYNGLCVIPQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.81, ALogP 3.31, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): OC(CNc1ccc(Br)cc1)CON=C(C1CC1)C1CC1
InChIKey: AJFXKFBDRMAYOU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.26, ALogP 3.41, HBA 4, HBD 2, PSA 53.85, QED 0.56
Compound (SMILES): Cc1cc2c(cc1I)N(C(=O)Nc1cccnc1)CC2
InChIKey: JCRAEXACIZJAKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.2, ALogP 3.59, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Br)N(C(=O)Nc1cccnc1)CC2
InChIKey: LOLNBESEFOMRHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.2, ALogP 3.75, HBA 2, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cccc(C(=O)OC)c1C
InChIKey: WTYDAJUOBWXNMM-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.65, ALogP 7.76, HBA 3, HBD 1, PSA 55.4, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(F)cc1F
InChIKey: AMNYMVBTPLBFCE-MDZDMXLPSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 393.56, ALogP 7.94, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZQCNGXUHVDDWMJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.59, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)Cc2ccc(C)cc2)CC1
InChIKey: RLWVXIUJPCHTSK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 408.54, ALogP 3.25, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccccc43)cc2)S1
InChIKey: PCAZCAZVHLGDBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant human N-terminal GAL4-DBD fused PPARgamma LBD expressed in reporter cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.44, ALogP 3.61, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCCc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: GYVNZUJLZLMDFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.8, ALogP 4.28, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: OUQBLYJEKPCIMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 301.78, ALogP 3.89, HBA 2, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cccc1OCC
InChIKey: LMAFBFKEXNZZHQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 361.57, ALogP 6.89, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): CCCCCCCCCCCCC(CC)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: CQGWDLIWBJTOAO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.62, ALogP 6.99, HBA 4, HBD 1, PSA 56.79, QED 0.28
Compound (SMILES): CCCCCCCCCCCCC(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: QFYXCKYDJGDGMU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.6, ALogP 6.6, HBA 4, HBD 1, PSA 56.79, QED 0.31
Compound (SMILES): CN1CCCCC1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YKKPUIDGSXNPRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 290.41, ALogP 4.99, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2cccc(F)c2)C(C)C1(Cl)Cl
InChIKey: MHGSLISIVPHOOR-MKOUYDOKSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 348.25, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: BZZGFQBQMDECGA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 3.95, HBA 4, HBD 2, PSA 53.85, QED 0.56
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2ccccc2)C(C)C1(Cl)Cl
InChIKey: IHMYHDMFLZNJLA-KKXIITGPSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 330.26, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(O)c1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: SQEHZTLPVBRNLR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.37, ALogP 2.35, HBA 5, HBD 3, PSA 91.15, QED 0.48
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccc(Cl)cc2)C1
InChIKey: WNRYFOCASVSPDN-PKTZIBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 476.45, ALogP 4.75, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HPZXFJLEWNDGNJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.54, ALogP 3.41, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1
InChIKey: DMVOXQPQNTYEKQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 342.13 nM (pChEMBL 6.46999979019165)
Descriptors: MW 169.23, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3cnc4ccccc4c3)C[C@H]2Cc2ccccc2)c1
InChIKey: UISKGTZVONGFBF-URLMMPGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CSc1cc2c(cc1C(F)(F)C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: CGYUZGMBQZEWFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.38, ALogP 5.05, HBA 3, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cccc1OC
InChIKey: LDLUQLCEFHSSTA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.54, ALogP 6.5, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc(C3CCC3)cs2)c1
InChIKey: SGNDWKCYBYQDMG-FWFQWLPWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 561.81, ALogP 8.47, HBA 5, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: HYSWGIPPSIYCHK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.57, ALogP 6.35, HBA 4, HBD 1, PSA 56.79, QED 0.33
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2ccccc2F)C(C)C1(Cl)Cl
InChIKey: KIRZWHZCTTVQKO-MKOUYDOKSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 348.25, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC[C@]1(C(=O)N[C@H](C)COc2ccc(F)cc2)C(C)C1(Cl)Cl
InChIKey: FCANZSIVCOGJRL-MKOUYDOKSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 348.25, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-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 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): CCc1cc2nc(O)c(O)nc2cc1CC
InChIKey: HACWFGRHLNPBMM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 218.26, ALogP 2.17, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): Oc1nc2cc3c(cc2nc1O)OCO3
InChIKey: FKDUXSKMZDEBOH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.16, ALogP 0.77, HBA 6, HBD 2, PSA 84.7, QED 0.66
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(I)c(Cl)cc21
InChIKey: JQICQYRHIKFUGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 399.62, ALogP 3.93, HBA 2, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: WIVOLWKUZIBRAF-OAQYLSRUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism at Alpha-1A adrenergic receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 542.58, ALogP 4.53, HBA 4, HBD 1, PSA 76.44, QED 0.41
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCCCCCOc3cc(C(=O)O)ccc3OCCn3ccnc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: PXMQCSAQPXPONH-KFDCOWKXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 714.81, ALogP 7.6, HBA 10, HBD 3, PSA 158.8, QED 0.06
Compound (SMILES): Nc1nc(N)c2c(n1)CCC2CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DSPMDRAVVJOBBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for the inhibition of dihydrofolate reductase in P388 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.49, ALogP 1.74, HBA 7, HBD 5, PSA 181.52, QED 0.37
Compound (SMILES): FC(F)(F)c1cc(CN2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: KCHZSHRRZWMRFQ-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.58, ALogP 7.64, HBA 3, HBD 1, PSA 28.16, QED 0.24
Compound (SMILES): Oc1ccc(CCCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: UCKTTZKQUGCZHG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.44, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccncc3)C[C@H]2Cc2ccccc2)c1
InChIKey: ZUVRLHQMDUAXKL-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.57, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): C=CCc1ccc(O)c(OC)c1
InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRMP8 expressed in HEK293 cells
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 164.2, ALogP 2.13, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): O=C(CN1C(=O)[C@@H](CC(=O)Nc2nccs2)S[C@@H]1c1ccc(Cl)cc1Cl)NCCCN1CCOCC1
InChIKey: YIFBZJYHQCPWQQ-XMSQKQJNSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 572.54, ALogP 3.26, HBA 8, HBD 2, PSA 103.87, QED 0.42
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): Nc1nc(N)c2c(n1)CCC2CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DSEABRSLDYUZCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for the inhibition of dihydrofolate reductase in P388 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.46, ALogP 1.35, HBA 7, HBD 5, PSA 181.52, QED 0.39
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: CSMQOKNTHTXJFG-OFVILXPXSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 557.5, ALogP 4.53, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): Oc1ccc(CCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: NVPKBSOCBDWMOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity against rat 1A/2B subtype of N-methyl-D-aspartate (NMDA) receptor in xenopus oocytes.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.41, ALogP 3.86, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: CVMYBVZPBADLDU-GGXMVOPNSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 572.56, ALogP 5.52, HBA 5, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): OC(CN(Cc1cccc(-c2ccoc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: VTBDWVSKMWERMQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.46, ALogP 6.67, HBA 4, HBD 1, PSA 45.84, QED 0.32
Compound (SMILES): Cc1c(C(O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: BSQJYQPWHDYDFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 427.42, ALogP 4.59, HBA 4, HBD 1, PSA 59.3, QED 0.62
Compound (SMILES): Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIKey: VVISVMDMFZVYMH-GXTWGEPZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 311.39, ALogP 2.27, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: JNMQDVKBQWASOW-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha4-beta7 integrin of RPMI-8866 cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.47, ALogP 4.14, HBA 5, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1c2ccc(Cl)cc2N[C@H]1C(=O)O
InChIKey: DGPRKGLNMMJFKX-HTQZYQBOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.63, ALogP 1.39, HBA 3, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: WUYRGUCXBKZRJD-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 470.02, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1
InChIKey: VMLKGGWQGPHFTK-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.43, ALogP 5.08, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O
InChIKey: ULVLEUQKCBMGRB-PXDATVDWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 559.56, ALogP 3.33, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(Cl)cc2)C(C)C)CC1
InChIKey: QVVUBPXTGZZTIW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 452.04, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.54
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)C2CCCC2)CC1
InChIKey: CYPCIJWPPPMXEY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.61, ALogP 5.02, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): Nc1nc(O)c2c(n1)CCC2CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WSOFBZAUJLUORC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for the inhibition of dihydrofolate reductase in P388 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.47, ALogP 1.86, HBA 7, HBD 5, PSA 175.73, QED 0.37
Compound (SMILES): O=C(c1cc(O)cc(O)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: DOXKBIISJMVOAL-BJKOFHAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.57, ALogP 4.65, HBA 5, HBD 3, PSA 85.69, QED 0.38
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: VSIQRAJVQRWXMJ-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 629.61, ALogP 4.63, HBA 6, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha transfected in african green monkey COS7 cells assessed transcriptional activation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 4193 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.81, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QEGGTROSBAMMCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 0, PSA 62.86, QED 0.72
Compound (SMILES): Cc1c(S(=O)(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: KTMKEINUHDKOBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.46, ALogP 4.29, HBA 5, HBD 0, PSA 73.21, QED 0.54
Compound (SMILES): CCn1c(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc21
InChIKey: BYKZZMXPZYHALP-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 608.53, ALogP 5.4, HBA 6, HBD 2, PSA 105.56, QED 0.23
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C(N)=O)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: HUIYDWXIISSZPP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.66, ALogP 4.46, HBA 3, HBD 2, PSA 75.43, QED 0.44
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: YXUHGNSTVHJZTH-XDZXDJIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 545.55, ALogP 4.39, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCCNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)C1
InChIKey: YXUHGNSTVHJZTH-GWMMUDDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 545.55, ALogP 4.39, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CNC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: ABJWYMYTLWBPQC-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 266.77, ALogP 2.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: QPXROMJDFPQBAT-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 571.57, ALogP 7.28, HBA 3, HBD 1, PSA 45.23, QED 0.25
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)C(C)C)cc1
InChIKey: JKMSDGXSNFPBBL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 431.62, ALogP 5.11, HBA 3, HBD 1, PSA 56.13, QED 0.59
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZZLUJXKQWVKZFY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.64, ALogP 5.41, HBA 3, HBD 1, PSA 56.13, QED 0.55
Compound (SMILES): Nc1nc2[nH]ccc2c(=O)[nH]1
InChIKey: OLAFFPNXVJANFR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 150.14, ALogP -0.17, HBA 3, HBD 3, PSA 87.56, QED 0.49
Compound (SMILES): O=C(CC1SC(c2ccc(Cl)cc2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: KXJBQCVXYDWADS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 595.17, ALogP 3.98, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](CCOc2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)O[C@@H]1c1ccccc1O
InChIKey: ISRQCLLLNSCJNW-UFQQCYDWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 615.72, ALogP 7.17, HBA 7, HBD 3, PSA 135.41, QED 0.11
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc3cc(/C(=C\CCCCC(=O)O)c4cccnc4)ccc3c2)O[C@@H]1c1ccccc1O
InChIKey: AGUVDDWIYNOPDR-GYSLRDHHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 621.73, ALogP 8.23, HBA 6, HBD 3, PSA 126.18, QED 0.09
Compound (SMILES): Nc1nc(O)c2c(n1)CCC2CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: UHHNBPRUPMUDTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for the inhibition of dihydrofolate reductase in P388 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 428.45, ALogP 1.47, HBA 7, HBD 5, PSA 175.73, QED 0.4
Compound (SMILES): O=C(C[C@H]1S[C@H](c2cccc(Cl)c2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: DWBNDBPNTDYBBR-MXBOTTGLSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 629.61, ALogP 4.63, HBA 6, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): O=C(C[C@H]1S[C@H](c2c(Cl)cccc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: ZOVKZCACWQOMDN-MXBOTTGLSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 629.61, ALogP 4.63, HBA 6, HBD 2, PSA 90.98, QED 0.3