lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
InChIKey: GCQYYIHYQMVWLT-HQNLTJAPSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.14, ALogP -1.49, HBA 7, HBD 4, PSA 124.78, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: FAGYXUDVGKSFIX-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against cloned human beta1-AR (beta-2-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 1.58, HBA 7, HBD 3, PSA 108.33, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccco2)cc1
InChIKey: CBKKHHSQVZVIBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.54, ALogP 4.17, HBA 7, HBD 2, PSA 121.97, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccccc2)cc1
InChIKey: MQDWBVIPJPRWIJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21
InChIKey: SNZILXJFTMMHEQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 411.55, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: ZQENIBLYGGLKSO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.59, ALogP 5.61, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: HTQLYZCPYPEYGO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.48, ALogP 5.93, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): CC1(C)OCC(C2OC3OC(C)(C)OC3[C@H]2OS(N)(=O)=O)O1
InChIKey: NEFHIYCLJNJIDP-DVOJEQBISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): C[C@]12CCC(OS(N)(=O)=O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: PGZGPYMGHNIKHG-WYTRLKPUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.51, ALogP 3.11, HBA 4, HBD 1, PSA 86.46, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: JZSYDIHQPGCMDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 353.38, ALogP -0.29, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): CCCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CC1CCCCC1
InChIKey: AKXUEZCVUDYBQE-KBPBESRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix Metalloprotease-9
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 312.48, ALogP 2.38, HBA 3, HBD 2, PSA 49.41, QED 0.74
Compound (SMILES): Nc1c(I)cc(S(N)(=O)=O)cc1I
InChIKey: BYEIAMGUAPMMHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424, ALogP 1.13, HBA 3, HBD 2, PSA 86.18, QED 0.52
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1I
InChIKey: DOLZXEMWQANNMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377, ALogP 1.28, HBA 3, HBD 2, PSA 86.18, QED 0.57
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1Br
InChIKey: DLXJPWSYRLLYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 330, ALogP 1.44, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: QVIMBPCQZGHONM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 530.65, ALogP 5.44, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: YJGPWNCHDJDGJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 483.44, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-KGLIPLIRSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Compound was tested for binding affinity towards arginyl aminopeptidase
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CC(C)C[C@@H](N)CS
InChIKey: GXEDNWSUKCJLLB-ZCFIWIBFSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29571
Assay: Competitive inhibition of LAP in porcine kidney microsomes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 133.26, ALogP 1.29, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1CC1CCCCC1
InChIKey: SKDNVHHXHPMJHN-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix Metalloprotease-9
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.54, ALogP 3.33, HBA 4, HBD 2, PSA 62.3, QED 0.76
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-PLNGDYQASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity of quinpirole stimulation of mitogenesis in human dopamine D3 transfected CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-SNAWJCMRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): CCCCCc1cc(OS(N)(=O)=O)cc(OS(N)(=O)=O)c1
InChIKey: GZXGFYQMSXSDME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 338.41, ALogP 0.58, HBA 6, HBD 2, PSA 138.78, QED 0.66
Compound (SMILES): N[C@H](CS)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZGZUKKMFYTUYHA-HNNXBMFYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory concentration against cytosolic leucine aminopeptidase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.25, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1
InChIKey: DSQXAOLERDQQCP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 611.53, ALogP 4.49, HBA 7, HBD 2, PSA 102.42, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: IQRXOCGLSGCNLE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COC(CNC(=O)c1ccc2c(c1)C(=O)N(c1cccc(F)c1)C2=O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIKey: FSAKTEBFSIPADS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards cloned human alpha-1D adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 574.65, ALogP 3.98, HBA 7, HBD 1, PSA 91.42, QED 0.37
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4nsnc4c3)cccc12
InChIKey: MJRKLVXQXHHVNX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: pA2 value towards endothelin receptor A was determined as functional ETA antagonism
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 384.49, ALogP 3.71, HBA 6, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JIBVHQBGLJITFH-CUBALJKWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Stimulation of [35S]GTP-gamma-S, binding to human adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.29, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.41
Compound (SMILES): COc1ccc(OS(N)(=O)=O)cc1
InChIKey: XAQTXSHCLKDVCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 203.22, ALogP 0.28, HBA 4, HBD 1, PSA 78.62, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: ZAGGHEFVRDOWDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 345.42, ALogP 3.54, HBA 3, HBD 1, PSA 69.39, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIKey: RTFOKBBERJXJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 263.14, ALogP 0.96, HBA 3, HBD 1, PSA 69.39, QED 0.49
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: GAQDSBGIBYHVQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 241.19, ALogP 1.29, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1
InChIKey: KPMSBJXCMIJUDG-QFIPXVFZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition constant was determined against epoxide hydrolase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.45, ALogP 3.45, HBA 5, HBD 1, PSA 78.62, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)C(=O)O)C3)N(C)C(C)=O
InChIKey: MZDVCOYYTAHLOR-WUTPFUBCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Compound was tested for its inhibition against Caspase-8
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.55, ALogP 0.04, HBA 6, HBD 3, PSA 153.19, QED 0.32
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: YAHPNJWQRCEXRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 540.18, ALogP 0.94, HBA 8, HBD 3, PSA 158.13, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: ALXUQOFCHVUEPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 230.25, ALogP 0.23, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(Oc2ccccc2)cc1
InChIKey: YDQXRZYWJFOWEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 265.29, ALogP 2.06, HBA 4, HBD 1, PSA 78.62, QED 0.92
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: LXYUKGUIACRHIW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.47, ALogP 5.97, HBA 3, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: FOUMLJPHHOLTNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 493.18, ALogP 1.09, HBA 8, HBD 3, PSA 158.13, QED 0.54
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: PUGUGQZVQLLOFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.73, ALogP 0.98, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: YTHYXJIVXIFMCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 232.24, ALogP 0.43, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: KSIKWQAAQUDISH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 495.73, ALogP 0.83, HBA 8, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(F)cc1Cl
InChIKey: KXIIKZWYFOMDJV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.91, ALogP 5.74, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3nccs3)cc2)cc1
InChIKey: PYSVMZGECWVLOT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.51, ALogP 5.4, HBA 7, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.38, ALogP 2.82, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: IMCPEGAWOYJDMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.38, ALogP 4.95, HBA 3, HBD 2, PSA 51.37, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(N(C)C)cc2C(=O)NO)cc1
InChIKey: WYWAKLNLTJVWAB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.55, ALogP 2.98, HBA 7, HBD 2, PSA 112.07, QED 0.38
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccsc3)cc2)cc1
InChIKey: MLRVULAXCZJAAN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 587.52, ALogP 6.01, HBA 6, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: YMECUEKBIBTNRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 479.28, ALogP 0.31, HBA 8, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydration assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: BMWYPIWSQSWTKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.33, ALogP 0.55, HBA 8, HBD 3, PSA 161.21, QED 0.5
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: DGNUOTXXMYEVBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 404.28, ALogP 0.88, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: KHBWKBINDOFBGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.28, ALogP 0.47, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: QJUIBLKMWVDTSN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-IHRRRGAJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against Leukotriene A4 hydrolase from human leukocytes
Measurement: IC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: WGGMBWMYJSVPSG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dexamethasone from human androgen receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.51, ALogP 4.57, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)c1C
InChIKey: QGOKJKVNYIGYAR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.53, ALogP 5.57, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: URKVBEKZCMUTQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 382.51, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.43
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: YAFQVGKLSDATNJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.49, ALogP 5.4, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CC(C)Sc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: AHJYHOHEXCMRCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 4.88, HBA 5, HBD 0, PSA 64.35, QED 0.57
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: WUCDOXDCHOCLCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.29, ALogP 0.17, HBA 8, HBD 3, PSA 158.13, QED 0.43
Compound (SMILES): Nc1c(I)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: GZOGYGSYSRTUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 587.18, ALogP 0.78, HBA 8, HBD 3, PSA 158.13, QED 0.35
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4nsnc4c3)c2cc1OC
InChIKey: WBPPFODALXOLOK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.51, ALogP 4.81, HBA 9, HBD 1, PSA 104.93, QED 0.36
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1Cl
InChIKey: UMCJOYNETNUIDU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.92, ALogP 5.6, HBA 3, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): COC1=CC(=O)c2nc(Cl)ccc2C1=O
InChIKey: FJEPCSBUTWZVLD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 223.62, ALogP 1.64, HBA 4, HBD 0, PSA 56.26, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RRRMTTFOHGYQIH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.63, ALogP 5.76, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XQDZFNLOOHEVAZ-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.48, ALogP 3.85, HBA 4, HBD 1, PSA 64.59, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: NOYGCWVGNBCIJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.29, ALogP 0.33, HBA 8, HBD 3, PSA 158.13, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CYGCWJCVIJAEOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 369.84, ALogP 0.22, HBA 8, HBD 3, PSA 158.13, QED 0.65
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: JQXJNTQZCWEHKS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 611.75, ALogP 7.08, HBA 7, HBD 1, PSA 109.66, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: GCRIGMNGJAFESW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.14, ALogP 0.9, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KEWVRXYADHXOPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.14, ALogP 1.05, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43C=O)C1CCC2=O
InChIKey: IMIRMQOMASATMY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of aromatase cytochrome P450 19A1 from Kitz-Wilson plot
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.38, ALogP 3.04, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43CO)C1CCC2=O
InChIKey: ARFAFOAPBXHFTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of aromatase cytochrome P450 19A1 from Kitz-Wilson plot
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.4, ALogP 2.84, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: CJBSSFSBUKZFOW-RDBSUJKOSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 324.45, ALogP 1.47, HBA 4, HBD 4, PSA 92.42, QED 0.54
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43C=O)C1CCC2=O
InChIKey: LHDMACWWIQYSTK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of Cytochrome P450 19A1 was obtained by Kitz-Wilson plot
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DUZKWFCLZGVRJK-RTWAWAEBSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.5, ALogP 3.51, HBA 5, HBD 0, PSA 53.73, QED 0.6
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(Cl)c3c2C1
InChIKey: AXWVKOPRBOVXMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 304.87, ALogP 4.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2COS(N)(=O)=O
InChIKey: QJGSPKFACUOMJQ-CYNREMDZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: MYQDHXIMPMJXBQ-MNQAAEEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: Kd = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 4241.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)ONCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AQZUWHBMAIRHAI-ZVMIYURWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1040.2
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): COC(=O)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: UMHCDJPSWVFZOX-INIZCTEOSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory concentration against cytosolic leucine aminopeptidase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.35, ALogP 1.88, HBA 5, HBD 1, PSA 78.62, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)C(=O)OCc1ccccc1
InChIKey: OBQBEAAEAYNFGT-GOTSBHOMSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory concentration against cytosolic leucine aminopeptidase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.47, ALogP 3.24, HBA 5, HBD 2, PSA 81.78, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1ccc2ccccc2c1
InChIKey: GQQGUUOAPRUTQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 223.25, ALogP 1.42, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: YZGYKEJWCZUPMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 276.53, ALogP 2.23, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1F
InChIKey: WWKUDAJCCSNRRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dexamethasone from human androgen receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.95, ALogP 5.37, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCC3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RMBOGQJRGCGRGT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ICHOZXKLZAXFTB-NEPJUHHUSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 313.41, ALogP 2.33, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: KBIKENJDJYPBNS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 511.49, ALogP 6.22, HBA 3, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): CN1C(=O)C2=C(NC(CC3CCCC3)N2)N2CC3(CCCC3)N=C12
InChIKey: PBUMHNKGQPUNMR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.45, ALogP 1.71, HBA 5, HBD 2, PSA 59.97, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound is evaluated for in vitro receptor binding affinity against Muscarinic acetylcholine receptor M2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: RINSDLXTLQIMOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 13.76 nM (pChEMBL 7.860000133514404)
Descriptors: MW 441.59, ALogP 4.76, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O)C1CC1
InChIKey: WTOORHANEMAYPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Human Cyclooxygenase-1 ( COX-1 ) in U937 Microsome COX-1 assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.44, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(OS(N)(=O)=O)cc1
InChIKey: JSGFVHXKEVDABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 229.3, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccc(O)cc1
InChIKey: ROGXIFKSIOPJFE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): Nc1ccc(C2(C3CCCCC3)CCC(=O)NC2=O)cc1
InChIKey: NTKWRAAWKFNECW-UHFFFAOYSA-N
Target: Cholesterol side-chain cleavage enzyme, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00189
Assay: Inhibition of bovine adrenal desmolase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HMWKSGDIIAYAEQ-ZJUUUORDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.35, ALogP 1.54, HBA 4, HBD 1, PSA 64.59, QED 0.9
Compound (SMILES): CN1C(=O)c2c(nc(CC3CC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PINUUICKORXFAF-SJORKVTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.48, ALogP 3.07, HBA 5, HBD 0, PSA 53.73, QED 0.83
Compound (SMILES): CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FULAPETWGIGNMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Human Prostaglandin G/H synthase 1 in U937 Microsome COX-1 assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.41, ALogP 2.56, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(F)c2N)C1
InChIKey: GBMSGSHLNWAQNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 264.39, ALogP 3.39, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AQSIXLYSCABSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 248.69, ALogP 0.95, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Br
InChIKey: GKYQTYGVQVABPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 269.09, ALogP 0.82, HBA 3, HBD 2, PSA 86.18, QED 0.74
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Cl
InChIKey: XFMRTCFRRBAJHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 224.64, ALogP 0.71, HBA 3, HBD 2, PSA 86.18, QED 0.69
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: NDXFHBBFUCQHAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 425.64, ALogP 6.01, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7