lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2cc(F)cc(F)c2)C1=O
InChIKey: HWOCKNMBFVXGDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 344.41, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CCCCCCCC(=O)OC
InChIKey: CIMVBEIFYVZLQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 5.74, HBA 5, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: GEQUKLIRKGTQOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 298.82, ALogP 4.32, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2cc(Cl)cc(Cl)c2)C1=O
InChIKey: RQBVJCCLVRZSFV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.32, ALogP 5.22, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CCC1(CCCNC)Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: WXJZYVUSQHOXID-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 322.45, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VWMGMJYETMFVTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: JEHDSYJSUQUUTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CCCC1(CCCNC)Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: LQONCZWYZLNINV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 336.48, ALogP 4.69, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCC1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: IHBSSBISPQPZFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 336.48, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIKey: UVGQAXFTPWTFDK-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.51, ALogP 5.87, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: TVHAGEQIVNNPMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.53, ALogP 4.82, HBA 6, HBD 2, PSA 120.69, QED 0.29
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIKey: VYKLYBIUABMCLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 704.46, ALogP 5.05, HBA 8, HBD 3, PSA 167.22, QED 0.17
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: YGZGHANEFYTVGR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 727.5, ALogP 3.78, HBA 7, HBD 3, PSA 178.82, QED 0.22
Compound (SMILES): OCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: WPTONNKYVZALRU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 395.48, ALogP 3.42, HBA 4, HBD 3, PSA 72.38, QED 0.6
Compound (SMILES): COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
InChIKey: NEQHKSNFFVEGHN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human alpha-1D adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 296.37, ALogP 2.61, HBA 5, HBD 2, PSA 48.89, QED 0.85
Compound (SMILES): Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: ONSCHPQYHGOIQX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human alpha-1D adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.35, ALogP 2.3, HBA 5, HBD 3, PSA 59.89, QED 0.76
Compound (SMILES): CCCCCCCCCCCCNC(=O)C(N)CCCCN
InChIKey: YKFORZPFABJQKU-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 313.53, ALogP 3.48, HBA 3, HBD 3, PSA 81.14, QED 0.38
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WBLVHHHWMJPSGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.69, ALogP 7.4, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(NCCC(C)(C)O)c(C)c1
InChIKey: DRXQBXQHEJFWIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 454.7, ALogP 6.56, HBA 4, HBD 4, PSA 64.52, QED 0.29
Compound (SMILES): CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: LCMLIFNQTPEZII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 467.69, ALogP 6.98, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: DMCUZJAZGBRFBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.66, ALogP 4.96, HBA 5, HBD 4, PSA 81.95, QED 0.38
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: YUHGPRDTZYLKEH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.64, ALogP 5.17, HBA 5, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3cc(O)ccc3n2)cc1
InChIKey: MJJDANHWHHWHME-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Oc1ccc(-c2cc(Br)c3cc(O)ccc3n2)cc1
InChIKey: XRUZUCBHVAMRMC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 316.15, ALogP 4.08, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): O=C(CNC1CC2CCCC1C2)N1CCC[C@H]1C(O)O
InChIKey: PVJXCUHDUBMQIG-SKQCGHHBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.38, ALogP 0.46, HBA 4, HBD 3, PSA 72.8, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
InChIKey: FBDANPRMCCLYRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1
InChIKey: OHBRURMYVYWCLY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIKey: KKULHWAGAYCAAF-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in fluorescent tGFP assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 616.76, ALogP 3.95, HBA 8, HBD 2, PSA 101.6, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC[N+]1(C)CCC(C2CCNCC2)CC1.[Cl-]
InChIKey: KWCGQPMVBRBAJR-UHFFFAOYSA-M
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 393.72, ALogP 6.93, HBA 1, HBD 1, PSA 12.03, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1
InChIKey: PGAUZNVGTNAJSV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): CCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC
InChIKey: ZQRYAWVNSTVEIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 332.44, ALogP 4.03, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC
InChIKey: YEVFWPNBOURHOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human PPAR gamma construct expressed in bacteria with 3[H] rosiglitazone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 3.42, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): O=C1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)NC(=O)N1
InChIKey: WFUUYLPFCWILPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 409.38, ALogP 1.68, HBA 6, HBD 4, PSA 133.31, QED 0.52
Compound (SMILES): CN1C(=O)CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)N(C)C1=O
InChIKey: LGQWHMWVBRHRMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.43, ALogP 2.36, HBA 6, HBD 2, PSA 115.73, QED 0.65
Compound (SMILES): C=Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: MPGOJACGGLDRIE-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 263.3, ALogP 3.96, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: WBYFNWHZLPPQST-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki > 910 nM (pChEMBL 6.040999889373779)
Descriptors: MW 241.34, ALogP 2.62, HBA 3, HBD 1, PSA 29.85, QED 0.88
Compound (SMILES): CCCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: SLRAKVICRDZWAA-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.36, ALogP 3.01, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): CCc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: JHGHNHLKUJDBRE-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 265.31, ALogP 3.88, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): C#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LZRCWCHYOCKNED-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human ERalpha
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 261.28, ALogP 3.29, HBA 3, HBD 2, PSA 53.35, QED 0.66
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LGNJPIOPTLOFKV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 262.27, ALogP 3.18, HBA 4, HBD 2, PSA 77.14, QED 0.71
Compound (SMILES): CC(=O)c1ccc2c(c1)C1CNCC2C1
InChIKey: ASEWWVGXMJQYTD-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 201.27, ALogP 2.06, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LZJKYCFNHCYHCM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 1, PSA 35.82, QED 0.67
Compound (SMILES): Fc1cc2c(cc1F)C1CNCC2C1
InChIKey: KMIROODCYQMZLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 195.21, ALogP 2.14, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TACE
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): COc1c(I)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: LSKSBHBGNRQEFN-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 662.5, ALogP 5.66, HBA 6, HBD 3, PSA 134.94, QED 0.2
Compound (SMILES): COc1c(Cl)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: IRPQGYYABIPNQJ-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 571.05, ALogP 5.71, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): COc1c(C)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PYNQNWZHEDOQHX-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 550.63, ALogP 5.37, HBA 6, HBD 3, PSA 134.94, QED 0.26
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC
InChIKey: LRMGKWDRORXPRE-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 564.66, ALogP 5.62, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: USIMDPVZFWUXPH-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 550.63, ALogP 5.32, HBA 6, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Cl)c(OC(C)C)c12
InChIKey: FXZROVPZUUATHR-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 599.11, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WHHAEBOHMHRZGW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.35, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: JBKVEXAXVMNEDW-SMSRQLSASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human Melanocortin 4 receptor using radiolabeled NDP-MSH displacement
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 849.05, ALogP 2.47, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(OCC)cc2)CC1
InChIKey: IXBPYDICUDRBDG-BITBMUDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human Melanocortin 4 receptor using radiolabeled NDP-MSH displacement
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 893.1, ALogP 2.86, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): O=C(c1ncc(-c2c[nH]c3cc(Br)ccc23)[nH]1)c1c[nH]c2ccccc12
InChIKey: RMAWSNVDVKZXDX-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 405.26, ALogP 5.03, HBA 2, HBD 3, PSA 77.33, QED 0.37
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1
InChIKey: HSTFVUZEQVDZLE-NDEPHWFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 481.6, ALogP 4.73, HBA 4, HBD 3, PSA 79.46, QED 0.29
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1
InChIKey: AILYNURCKULGFG-SANMLTNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 470.57, ALogP 4.05, HBA 4, HBD 4, PSA 95.25, QED 0.26
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: JIGWIVHIAMISDT-PMERELPUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.63, ALogP 5.24, HBA 4, HBD 3, PSA 79.46, QED 0.24
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1
InChIKey: XSNHMLRAMNDWFZ-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.49, ALogP 4.27, HBA 4, HBD 3, PSA 79.46, QED 0.16
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1
InChIKey: JWJMPDHKYJTJFE-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 498.02, ALogP 5.39, HBA 5, HBD 3, PSA 92.6, QED 0.33
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: ABTDLPNGXRILGJ-LJAQVGFWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.66, ALogP 5.66, HBA 4, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: DRKSBIJCXVSMBY-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 411.55, ALogP 3.77, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: YVIFJVYLCZWCDY-MHZLTWQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.62, ALogP 5.15, HBA 4, HBD 3, PSA 79.46, QED 0.36
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: YJRJYIQWWPZSTM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.34, ALogP 1.26, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1
InChIKey: VEUMPOBSVCGSCK-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.56, ALogP 3.91, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIKey: QAEDPWRNBZNYSA-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 437.58, ALogP 4.3, HBA 4, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIKey: MNECACXIBPFIKN-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.61, ALogP 4.69, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1
InChIKey: IKGMFBPZPYFXCZ-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 417.51, ALogP 3.7, HBA 4, HBD 3, PSA 79.46, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: ALJVNNGOBYCHCX-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 431.54, ALogP 3.57, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: SLCGCUWBLKUHMZ-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1
InChIKey: JRASGERRYJAWSH-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1
InChIKey: MMOQDAMRMLPVQY-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.98, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: YSVZFAOMEBOOSO-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 445.56, ALogP 3.88, HBA 4, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WODFKORHABFTDS-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 499.53, ALogP 4.59, HBA 4, HBD 3, PSA 79.46, QED 0.36
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: KPXJFFDIIQKISF-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 461.56, ALogP 3.58, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WVRIPDPILFUOBB-SANMLTNESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.59, ALogP 3.53, HBA 5, HBD 4, PSA 108.56, QED 0.31
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2cccnc2)cc1
InChIKey: SUWIANDNSYYKNH-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.5, ALogP 3.1, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccncc2)cc1
InChIKey: HQXBAXXLAMOWJO-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.5, ALogP 3.1, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1
InChIKey: NMZQLZZIKAKOPX-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 2991 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.5, ALogP 3.17, HBA 5, HBD 3, PSA 92.6, QED 0.44
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1
InChIKey: WCIOVUCILURSAQ-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 4214 nM (pChEMBL 5.380000114440918)
Descriptors: MW 438.55, ALogP 3.03, HBA 6, HBD 3, PSA 92.35, QED 0.42
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: PWLIJBOOAOUCQG-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki > 6440 nM (pChEMBL 5.190999984741211)
Descriptors: MW 524.06, ALogP 5.91, HBA 5, HBD 3, PSA 92.6, QED 0.27
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: NZOFHAVIEGVENV-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki > 17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 557.61, ALogP 6.27, HBA 5, HBD 3, PSA 92.6, QED 0.24
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1NC(=O)CC(N)C(=O)O
InChIKey: HJLWSVGVNAASDU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.34, ALogP 2.4, HBA 3, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)N(C(=O)/C=C/c1ccccc1Cl)CC2
InChIKey: GDOLOCNGBVYKEO-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.97, ALogP 4.82, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: YLNIWEXPAFDSQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.53, ALogP 5.33, HBA 4, HBD 0, PSA 45.25, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(c3ccccc3Cl)C2=O)cc1OCCN1CCCCC1
InChIKey: VKGSTRZGNQQUDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.95, ALogP 4.66, HBA 4, HBD 0, PSA 45.25, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CC(N)C(=O)O)cc1-c1ccc(F)c(Cl)c1
InChIKey: JNRKFKITCDCURS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.78, ALogP 3.2, HBA 3, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(c3cccc(Cl)c3Cl)C2=O)cc1OCCN1CCCCC1
InChIKey: MQAVSMATDCNKPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.39, ALogP 5.31, HBA 4, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: NHGIYDWPNQLBJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 464.39, ALogP 5.31, HBA 4, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1
InChIKey: FBOUYBDGKBSUES-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(c3ccccc3)C2=O)cc1OCCN1CCCCC1
InChIKey: IHMJCEXDCOPZEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.5, ALogP 4.01, HBA 4, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: FXGMGZCEXPQSDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.49, ALogP 4.15, HBA 4, HBD 0, PSA 45.25, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: FDRKHYTUOYAXAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.47, ALogP 2.99, HBA 5, HBD 0, PSA 54.48, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN(C)C
InChIKey: CBTNAKGKQQLTCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.43, ALogP 3.22, HBA 4, HBD 0, PSA 45.25, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCO
InChIKey: FUMOASGTOSVGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.36, ALogP 2.65, HBA 4, HBD 1, PSA 62.24, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: YLNXGJBCWKMMCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 466.37, ALogP 4.16, HBA 5, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CLFFUHRIORMEDS-LJAQVGFWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 499.66, ALogP 5.66, HBA 4, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: UKQLIKOYYKABPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.5, ALogP 4.18, HBA 5, HBD 0, PSA 54.48, QED 0.6
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1
InChIKey: YNQXTTHFCORBRM-LJAQVGFWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 534.1, ALogP 6.31, HBA 4, HBD 3, PSA 79.46, QED 0.25
Compound (SMILES): CCN1c2ccccc2Oc2ccc(NC(=O)CC(N)C(=O)O)cc21
InChIKey: HHAFVKMHJVEJOY-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.37, ALogP 2.69, HBA 5, HBD 3, PSA 104.89, QED 0.77
Compound (SMILES): O=C1N(c2ccc(OCCN3CCCCC3)nc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: KLQQLINXJPIDFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.36, ALogP 4.7, HBA 4, HBD 0, PSA 48.91, QED 0.66
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C1c1ccccc1
InChIKey: WMJTZVTXTCGPDB-BGERDNNASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: IDFVQCZYGKROTO-LJAQVGFWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 515.65, ALogP 5.78, HBA 5, HBD 3, PSA 88.69, QED 0.27
Compound (SMILES): NC(CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OEGSIJJVVACMDC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.31, ALogP 2.09, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): O=C1N(c2ccc(OCc3ccccn3)nc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DMJRERANLQMTBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.28, ALogP 4.81, HBA 4, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): COc1ccc(-n2ccn(-c3cccc(F)c3)c2=O)cc1OCCN1CCCCC1
InChIKey: KBWHXMDBZQWTBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.48, ALogP 3.64, HBA 6, HBD 0, PSA 48.63, QED 0.6
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: FNHJCRXTPKRSGT-LJAQVGFWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 515.65, ALogP 5.78, HBA 5, HBD 3, PSA 88.69, QED 0.27
Compound (SMILES): COc1ccc(-n2ccn(-c3cc(F)cc(F)c3)c2=O)cc1OCCN1CCCCC1
InChIKey: MEFXMBYDODZESE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.47, ALogP 3.78, HBA 6, HBD 0, PSA 48.63, QED 0.57
Compound (SMILES): COc1ccc(N2CC(=O)N(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: LJQKHXHTFSUMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.48, ALogP 3.67, HBA 5, HBD 0, PSA 62.32, QED 0.63
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZUPMPYFEIHADDD-MHZLTWQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 508.66, ALogP 3.83, HBA 6, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(c3cc(F)cc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: YZUSWQAUOYHBCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.48, ALogP 4.28, HBA 4, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1
InChIKey: KOLZVLRWUSMIPM-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.61, ALogP 3.57, HBA 7, HBD 3, PSA 110.17, QED 0.35
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1
InChIKey: PRGVGZFPDSRIPJ-NDEPHWFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 544.7, ALogP 5.14, HBA 7, HBD 4, PSA 117.27, QED 0.23
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1
InChIKey: MCBHNRRDKDEYCE-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 587.56, ALogP 4.15, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCN(c3ncc(Br)cn3)C2)cc1
InChIKey: ILOMOYYBNFSCRF-QBGQUKIHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human Cathepsin L at 37 degree C at pH 5.5
Measurement: Ki = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 587.56, ALogP 4.15, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C(c2ccccc2)C1
InChIKey: IXGRKPFGSCOIIW-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81