lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nccn1CCOc1ccccc1
InChIKey: ZODSNUYUVSHCPI-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 220.3, ALogP 2.25, HBA 4, HBD 1, PSA 27.05, QED 0.8
Compound (SMILES): COC(=O)Cc1c(SSc2c(CC(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: VKAVZECRLVSBOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 468.6, ALogP 4.9, HBA 8, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): COC(=O)Cc1c(SSc2[nH]c3ccccc3c2CC(=O)OC)[nH]c2ccccc12
InChIKey: ZTGBJDCFDDCDSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 440.55, ALogP 4.88, HBA 6, HBD 2, PSA 84.18, QED 0.31
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2CC[C@H]3[C@@H](OCc4ccccc4)C[C@H](O)C(=O)N23)cc1.O=C(O)C(F)(F)F
InChIKey: DBLUSWSIHXFMIU-JZVQUOAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50 percent inhibition of Prothrombin
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.51, ALogP 1.47, HBA 5, HBD 3, PSA 104.89, QED 0.63
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: HJKLDWTVFUDTGJ-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 565.1, ALogP 7.03, HBA 3, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): Cn1c(SSc2c(CC(=O)O)c3ccccc3n2C)c(CC(=O)O)c2ccccc21
InChIKey: QWGHOVCDGWDKON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 440.55, ALogP 4.72, HBA 6, HBD 2, PSA 84.46, QED 0.4
Compound (SMILES): COc1ccccc1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: HQINIQYECXZZQZ-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.13, ALogP 6.02, HBA 4, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): Cc1ccccc1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: SDPKOURSOIKXBE-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.13, ALogP 6.32, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): Cc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: BMOIPTISFBBKRJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 492.51, ALogP 4.91, HBA 7, HBD 1, PSA 77.23, QED 0.31
Compound (SMILES): N#CCC(c1cccc(Cl)c1)c1cnc2c(O)[nH]cnc1-2
InChIKey: FPUICUCFDVNPGR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.73, ALogP 3.31, HBA 4, HBD 2, PSA 85.59, QED 0.78
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(OCc4ccccc4)c3)c2n1
InChIKey: VHZPIMFKLUZYKJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 346.39, ALogP 3.42, HBA 5, HBD 3, PSA 97.05, QED 0.51
Compound (SMILES): CO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: XKQNSUWUMIUMLV-OWOJFGMGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.46, ALogP 3.25, HBA 4, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC(C)C)c(OC)c3)c2cc1OC
InChIKey: VUYUIBDAEXWBGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.47, ALogP 4.67, HBA 8, HBD 1, PSA 94.86, QED 0.56
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OCc2ccccc2)C1
InChIKey: IGWJXDKXBWRVCJ-AHGFMRBSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.55, ALogP 4.82, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCCN(C(=O)OCc1ccc(C(F)(F)F)cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: LLKSCDDQBXZAHO-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 645.79, ALogP 7.01, HBA 5, HBD 0, PSA 70.16, QED 0.2
Compound (SMILES): CCCN(C(=O)OCc1ccc(C)cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MBAQWZPBZUGQNO-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.82, ALogP 6.3, HBA 5, HBD 0, PSA 70.16, QED 0.23
Compound (SMILES): c1ccc(CCNCc2cccc(COc3nn4c(C5CCCCC5)nnc4c4ccccc34)n2)cc1
InChIKey: LETNYHCWJKSFMR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.63, ALogP 5.63, HBA 7, HBD 1, PSA 77.23, QED 0.27
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(N)=O
InChIKey: OFMAEPPAMWAPPB-QWHCGFSZSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 326.49, ALogP 1.5, HBA 4, HBD 3, PSA 72.19, QED 0.6
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIKey: PHSFDXSFHALXMN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.3, ALogP 4.7, HBA 7, HBD 3, PSA 132.99, QED 0.38
Compound (SMILES): CCSC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: DDZXMZMIRUSLFJ-CHWSQXEVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): O=C(N[C@H](CSCCc1ccccc1)C(=O)O)[C@H](CS)Cc1ccccc1
InChIKey: SZLMBLVDKKRCDJ-RBUKOAKNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 403.57, ALogP 3.32, HBA 4, HBD 3, PSA 66.4, QED 0.4
Compound (SMILES): O=C(N[C@H](CSCCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: SZLMBLVDKKRCDJ-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.57, ALogP 3.32, HBA 4, HBD 3, PSA 66.4, QED 0.4
Compound (SMILES): O=C(O)Cc1c(SSc2[nH]c3ccccc3c2CC(=O)O)[nH]c2ccccc12
InChIKey: WYVCKDYGPDDNFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.49, ALogP 4.7, HBA 4, HBD 4, PSA 106.18, QED 0.33
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1C
InChIKey: VYTTUYRKQJLJKH-VQTJNVASSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.6, ALogP 3.89, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): O=C1OC(c2ccccc2)=N[C@@]12C[C@@H]2c1ccccc1
InChIKey: ULXGGSMQBXPSTH-RHSMWYFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against herpes simplex type 2 protease (HSV-2 pr).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 263.3, ALogP 2.92, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIKey: CAKMUDOEQMSBJG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.53, ALogP 3.73, HBA 8, HBD 1, PSA 86.46, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: ASSFTGNZZQBCNK-FPKFEHKASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against rat liver HMG-CoA reductase enzyme
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.47, ALogP 3.17, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: BXNSSGHQMIEZHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 525.69, ALogP 7.71, HBA 8, HBD 1, PSA 83.96, QED 0.17
Compound (SMILES): CCOc1c(OC)cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: AJHAZHZGPDMIEF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.44, ALogP 4.28, HBA 8, HBD 1, PSA 94.86, QED 0.59
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: LNRFTLQUUQAWMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.42, ALogP 3.89, HBA 8, HBD 1, PSA 94.86, QED 0.64
Compound (SMILES): CCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZHIFGBYEQJQNRE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.47, ALogP 4.59, HBA 8, HBD 1, PSA 83.96, QED 0.48
Compound (SMILES): CCOc1ccc(/C=C/C(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: BBHZJDWNUYJWFP-FSJABKHUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 651.15, ALogP 4.21, HBA 8, HBD 3, PSA 148.1, QED 0.17
Compound (SMILES): CN(CC1CC2c3ccccc3Cc3ccccc3N2O1)C(=O)C(F)(F)F
InChIKey: DQAMCNMFLLPWQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.38, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCNCC3)CC21
InChIKey: ONUZLDLDGNZGFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.45, ALogP 2.75, HBA 4, HBD 1, PSA 27.74, QED 0.91
Compound (SMILES): CC(C)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIKey: IBCHAAUQMHFYJN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 452.56, ALogP 4.71, HBA 7, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)C2CCCCC2)c(N)c1
InChIKey: QNUXTBSRMYNWHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 340.48, ALogP 3.22, HBA 6, HBD 3, PSA 107.08, QED 0.74
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(N)=O
InChIKey: OFMAEPPAMWAPPB-CHWSQXEVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 326.49, ALogP 1.5, HBA 4, HBD 3, PSA 72.19, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: ILKQRUVBTOCMJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1C)C(=O)O
InChIKey: FGXXIAHRYGHABD-ZIAGYGMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.5, ALogP 2.41, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: VPPVTAXVSCINNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.35, ALogP 0.79, HBA 5, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): CCOc1nc2cccc(F)c2c(=O)o1
InChIKey: FDGKCIPBWVPMHA-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 209.18, ALogP 1.73, HBA 4, HBD 0, PSA 52.33, QED 0.76
Compound (SMILES): CCOc1nc2ccccc2c(=O)o1
InChIKey: LNKMWCFXYLCVPI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 191.19, ALogP 1.59, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2[nH]nc3cc(F)ccc23)CC1
InChIKey: NPKCLZQNGLZUCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.49, ALogP 3.59, HBA 4, HBD 2, PSA 84.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2coc3cc(F)ccc23)CC1
InChIKey: URMWJMIKSZNNLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.48, ALogP 4.46, HBA 4, HBD 1, PSA 68.7, QED 0.66
Compound (SMILES): Cn1cc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: HMBHJNCGAIXIKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.53, ALogP 4.21, HBA 4, HBD 1, PSA 60.49, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: ZHGGVDFSFGXHMF-MJYOQXNISA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Dissociation constant for binding to MAGI-3 PDZ2 domain
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1557.68
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ZXYZYKRBNAHRIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.58, ALogP 4.13, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: YGCLJBSIKQLHLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.55, ALogP 4.47, HBA 4, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): NNC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: HKJFNKXPOMEUAR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: The compound was tested for its binding affinity towards Glycine/NMDA receptor in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 278.66, ALogP 0.24, HBA 7, HBD 3, PSA 118.43, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC(C)(C)C)c(OC)c3)c2cc1OC
InChIKey: DYSXNBYYWWWYGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.47, ALogP 4.59, HBA 8, HBD 1, PSA 83.96, QED 0.6
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2cccc3ccccc23)C(=O)O)cc1
InChIKey: PECKPZOVWLMFRH-FYYLOGMGSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.63, ALogP 4.74, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c2c1
InChIKey: SPGZQVBCFBJOGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 431.54, ALogP 4.07, HBA 4, HBD 2, PSA 80.58, QED 0.62
Compound (SMILES): O=S1(=O)c2ccccc2Cc2cc(Cl)ccc21
InChIKey: KSFOXAKLLSKHNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.73, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCN2
InChIKey: IXFWDXZFHJCFHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 268.34, ALogP -0.41, HBA 6, HBD 2, PSA 106.33, QED 0.72
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: MWFPHTFCMXOFGJ-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3396.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 537.13, ALogP 5.75, HBA 4, HBD 0, PSA 57.69, QED 0.37
Compound (SMILES): COc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIKey: GTTSZVTUEOZDQF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 508.5, ALogP 4.61, HBA 8, HBD 1, PSA 86.46, QED 0.29
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(Cl)c(Cl)ccc23)CC1
InChIKey: MQVUUDPTRYMPLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 470.4, ALogP 5.37, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2O
InChIKey: JWFPVMJOUHAGJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.34, ALogP 1.27, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): COc1cc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIKey: DNFJNGSHTUDAAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain at 1 uM
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.5, ALogP 3.02, HBA 7, HBD 1, PSA 108, QED 0.46
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: DMYVDWKBRXSJBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.64, ALogP 6.61, HBA 3, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): Oc1[nH]cnc2c(Cc3cccc(OCc4ccccc4)c3)cnc1-2
InChIKey: HSMGYZNTYQTUHY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.38, ALogP 3.78, HBA 4, HBD 2, PSA 71.03, QED 0.58
Compound (SMILES): [N-]=[N+]=NC(Cn1cnc2c(O)ncnc21)C(O)CO
InChIKey: PKMLXOSXNUSLAQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki ~ 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 265.23, ALogP -0.44, HBA 8, HBD 3, PSA 153.05, QED 0.38
Compound (SMILES): NC(Cn1cnc2c(O)ncnc21)C(O)CO
InChIKey: YMQWBLRLMCNGGN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.24, ALogP -1.79, HBA 8, HBD 4, PSA 130.31, QED 0.5
Compound (SMILES): O=C(NO)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: MNDBOKMPGUPABH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: The compound was tested for its binding affinity towards Glycine/NMDA receptor in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.64, ALogP 0.76, HBA 7, HBD 3, PSA 112.64, QED 0.45
Compound (SMILES): O=C(O)CCC/C=C/CC1C2CCC(O2)C1CNC(=O)CNC(=O)CSc1ccccc1
InChIKey: SPDCRJBFMONBLH-LZCJLJQNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.6, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)C(=O)O)cc1C(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: IUBFLYLTDWVNAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 475.46, ALogP 2.9, HBA 6, HBD 4, PSA 143.06, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SC(CCO)CN2
InChIKey: BJOZIYHSSGERSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 280.4, ALogP 0.66, HBA 6, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=[N+]=[N-])ccc3n2CCN(CC)CC)cc1
InChIKey: XRJKLEVINATTLW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.51, ALogP 5.31, HBA 5, HBD 0, PSA 79.05, QED 0.27
Compound (SMILES): COCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: SANCXLDERSCSBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 427.57, ALogP -0.05, HBA 9, HBD 2, PSA 128.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCN1CCOCC1)CN2
InChIKey: ZTDKQTILOLZGPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 381.5, ALogP -0.31, HBA 8, HBD 2, PSA 118.8, QED 0.73
Compound (SMILES): CN1C(=O)c2ccccc2C12CCN(CC[C@H](CN(C)S(=O)(=O)c1ccccc1)c1cccc(Cl)c1)CC2
InChIKey: WFIFDHURFZVODR-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.14, ALogP 5.21, HBA 4, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): CN(CCc1ccccc1)CC[C@H](CN(C)S(=O)(=O)c1ccccc1)c1cccc(Cl)c1
InChIKey: LDKUNYPURMWIMV-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells; completely inactive
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.07, ALogP 5.31, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): COc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: CSLFMAAXZZYFJG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 3163 nM (pChEMBL 5.5)
Descriptors: MW 508.5, ALogP 4.61, HBA 8, HBD 1, PSA 86.46, QED 0.29
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])c(NCc2ccccc2)c1
InChIKey: AMTSBEAMUDXZRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): c1ccc(CCNCc2cccc(COc3nn4c(-c5ccccc5)nnc4c4ccccc34)n2)cc1
InChIKey: BYBVYBPNKHNUTQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 486.58, ALogP 5.25, HBA 7, HBD 1, PSA 77.23, QED 0.28
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2cccc(F)c2)CC1
InChIKey: GZVYNCBPEHDVIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatal membranes incubated for 40 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=C(Nc1nn[nH]n1)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: ZBKRMROYTAOUCD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 331.68, ALogP 0.4, HBA 9, HBD 3, PSA 146.87, QED 0.48
Compound (SMILES): Oc1[nH]cnc2c(Cc3ccsc3)cnc1-2
InChIKey: TXPRDQORYHYBCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 231.28, ALogP 2.27, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Oc1[nH]cnc2c(CC3CCCC3)cnc1-2
InChIKey: DSCXEPCBJOUADF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 217.27, ALogP 2.35, HBA 3, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: AKDGPEOCWXIAPX-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.88, ALogP 4.34, HBA 5, HBD 1, PSA 96.57, QED 0.47
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: BALBRXHVFNIXBS-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.1, ALogP 6.01, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: QCVGQLXYGHTMTR-XZOQPEGZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for its inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.63, ALogP 4.74, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): CCOC(=O)CNC(=O)[C@@H](CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1
InChIKey: XZPPIQOLINCZCX-QRWMCTBCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 454.61, ALogP 2.04, HBA 7, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYW9
Assay: Binding affinity to mu opioid receptor in rhesus monkey brain membrane in presence of Na+ ions
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 396.49, ALogP 4.28, HBA 6, HBD 0, PSA 73.43, QED 0.38
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KFEYPBZJPJJRFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.9, ALogP 3.83, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PTMCXHYHUJMORP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 348.4, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.51
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIKey: UBCYLCJDLQOXGZ-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.58, ALogP 4.81, HBA 5, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c(N)c1
InChIKey: BYMZPTDVGODQHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 272.36, ALogP 1.52, HBA 6, HBD 3, PSA 107.08, QED 0.73
Compound (SMILES): Oc1ccc(CCn2ccnc2S)cc1
InChIKey: QNFJTPVFEMQZNC-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 220.3, ALogP 2.12, HBA 4, HBD 2, PSA 38.05, QED 0.78
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCCCC2)c(N)c1
InChIKey: PARYAUGGJNMFKY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 312.42, ALogP 2.44, HBA 6, HBD 3, PSA 107.08, QED 0.75
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCN(C)CC2)c(N)c1
InChIKey: ZGJMJMBOLJZSQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 327.44, ALogP 1.2, HBA 7, HBD 3, PSA 110.32, QED 0.73
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIKey: WLFSVKZPSBSVBG-JWQCQUIFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.67, ALogP 5.25, HBA 4, HBD 3, PSA 66.4, QED 0.33
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@H](CS)Cc1ccc(Cl)cc1
InChIKey: XFDQFILRGZFZCE-FUHWJXTLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.99, ALogP 3.93, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): CCCOc1cc(N)c(Cl)cc1C(=O)CCCCN1CCCCC1
InChIKey: PCNPLBNJGWTEHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was tested against 5-HT4 receptor through agonism of 5-HT mediated relaxation of rat, carbachol contracted esophageal muscularis mucosae
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.91, ALogP 4.55, HBA 4, HBD 1, PSA 55.56, QED 0.4
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c(NCc3ccc(OC)c(Cl)c3)[nH]c3nncc-3c2n1
InChIKey: MMXXOAJMKXLKTQ-LJQANCHMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from human platelets
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 667.19, ALogP 4.61, HBA 11, HBD 3, PSA 158.69, QED 0.18
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c(NCc3ccc(F)cc3)nc3nn(Cc4ccc(OC)cc4)cc3c2n1
InChIKey: BHJQVZCBKBFYOE-HHHXNRCGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from human platelets
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 740.86, ALogP 5.67, HBA 12, HBD 2, PSA 147.83, QED 0.15
Compound (SMILES): O=C(CCN1CCCCC1CO)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCC4CO)cc3nc2c1
InChIKey: CJDRVVUXCIZWRZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 547.7, ALogP 3.74, HBA 7, HBD 4, PSA 118.03, QED 0.29
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])cc2)CC1
InChIKey: JJNIRYXPIANNDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.53, ALogP 4.62, HBA 5, HBD 0, PSA 98.61, QED 0.26
Compound (SMILES): O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
InChIKey: GXIJYWUWLNHKNW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 250.26, ALogP 2.46, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): CC(=O)c1ccc2c(c1)Oc1ccc(C(C)=O)cc1S2(=O)=O
InChIKey: BPQFBIOMKSUYNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain at 10 uM
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.33, ALogP 3.03, HBA 5, HBD 0, PSA 77.51, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
InChIKey: HNJFCUWJWJUWMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.43, ALogP 1.45, HBA 5, HBD 0, PSA 74.76, QED 0.65
Compound (SMILES): COc1ccc(CCn2ccnc2S)cc1
InChIKey: HLGQEPDUWMDPKD-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 234.32, ALogP 2.42, HBA 4, HBD 1, PSA 27.05, QED 0.82
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
InChIKey: ULBUUAFUKXEBCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469.51, ALogP 5.08, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: NTXTWVRSZIGFAM-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.18, ALogP 4.96, HBA 5, HBD 0, PSA 74.76, QED 0.38
Compound (SMILES): O=S1(=O)c2ccccc2Oc2ccccc21
InChIKey: XJLRCPYQIPAQCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 232.26, ALogP 2.63, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MHXBCXIPENANJY-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 622.79, ALogP 5.9, HBA 7, HBD 0, PSA 113.3, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCCCN1CCCCC1
InChIKey: NQSBMNUPJHCOCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was tested against 5-HT4 receptor through agonism of 5-HT mediated relaxation of rat, carbachol contracted esophageal muscularis mucosae
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.85, ALogP 3.77, HBA 4, HBD 1, PSA 55.56, QED 0.47
Compound (SMILES): CN1CCC(OC(=O)c2ccc(I)cc2)CC1
InChIKey: KRVXRNGJVZIXHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 11589 nM (pChEMBL 4.940000057220459)
Descriptors: MW 345.18, ALogP 2.54, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(C)CNCCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: HQKIQECHTDDZLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 367.52, ALogP 0.6, HBA 7, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): CSCC[C@@H](NC(=O)C1(CS)CCCC1)C(=O)O
InChIKey: HNVWSNMGQQKFFV-SECBINFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 291.44, ALogP 1.8, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CNC4C[C@H]4c4ccccc4)n3)nn12
InChIKey: IVYSDYCKRHRTJP-HMTLIYDFSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.49, ALogP 4.92, HBA 7, HBD 1, PSA 77.23, QED 0.35
Compound (SMILES): CNC(=O)c1ccc2c(c1)Sc1ccccc1N2
InChIKey: SOYRMBLAEHNYOD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.33, ALogP 3.25, HBA 3, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(CNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)c1ccccc1
InChIKey: MARYJKFBRZVLCP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.51, ALogP 5.16, HBA 7, HBD 1, PSA 77.23, QED 0.32
Compound (SMILES): CC(C)(Cc1ccccc1)NCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: YVXAVPHCIKZUNF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.53, ALogP 5.38, HBA 7, HBD 1, PSA 77.23, QED 0.3
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: AKMPPEHIIYDFBC-FIPDIQNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 591.63, ALogP 5.94, HBA 4, HBD 0, PSA 63.68, QED 0.3