lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O
InChIKey: CIUPYBFUPLMRLH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 243.31, ALogP 2.97, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): NCC1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: ZUPAKXAQBFFNRP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 232.29, ALogP 0.53, HBA 5, HBD 2, PSA 83.72, QED 0.79
Compound (SMILES): CCCCn1c(=O)c2ccc(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BNYWWXJJGSMGLA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 459.94, ALogP 4.55, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): CCCCn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TVOTUWSBAXNGEN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.93, ALogP 4.69, HBA 7, HBD 1, PSA 94.28, QED 0.34
Compound (SMILES): O=C(/C=C/c1cc(Br)c(O)c(Br)c1)CC(=O)/C=C/c1cc(Br)c(O)c(Br)c1
InChIKey: GJFRCMCREDDROK-ZPUQHVIOSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 623.92, ALogP 6.4, HBA 4, HBD 2, PSA 74.6, QED 0.29
Compound (SMILES): O=C(CN(CC(=O)NCc1cc(F)cc(C(F)(F)F)c1)C(=O)Cn1c(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2ccc(O)cc2)CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)cc2ccccc21)NCCc1ccc(O)cc1
InChIKey: WFMNDOBQCAQRGQ-PJYGOTMFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain toxin expressed in Escherichia coli by FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1335.32
Compound (SMILES): COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1
InChIKey: IVRLAVIATUXSQY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.33, ALogP 2.56, HBA 7, HBD 1, PSA 103.13, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: ONRUPQZDNIVCQK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.44, ALogP 3.01, HBA 6, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)s1
InChIKey: GGCAYAQYGQEGHS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.46, ALogP 3.32, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cccc(O)c2)C1=O
InChIKey: WJYXUWNZRNPVMG-VBKFSLOCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant Rnase L assessed as cleavage of FRET RNA probe
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 367.43, ALogP 3.94, HBA 6, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1F)O2)C(C)=CC(C)(C)N3
InChIKey: ACYYHAZVNHMRMQ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor expressed in CV1 cells assessed as repression of TNF and IL-1-beta-induced E-selectin gene expression by luciferase reporter gene assay
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.52, ALogP 7.01, HBA 4, HBD 2, PSA 50.72, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: CNAHTJHEMRAQHK-IUCKCMELSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Binding affinity to HIV-1 HXB2 gp41 N-terminal heptad repeat assessed as inhibition of 6-helix bundle formation after 30 mins by ELISA
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 4415.9
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: GCKFUYQCUCGESZ-BPIQYHPVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.46, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CC(C)Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YLEPHVZVZULFSJ-KSHOWADASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.47, ALogP 0.34, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CNc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBOIOQGHPYQVRR-JDLZUTDUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.42, ALogP -0.44, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCc2ccccc2C1
InChIKey: NJKBASVLBVUNMW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 359.48, ALogP 3.22, HBA 5, HBD 1, PSA 64.84, QED 0.85
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C#CCN1Cc2ccccc2C1
InChIKey: NBYWKBORRCROGO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.45, ALogP 3.17, HBA 5, HBD 1, PSA 64.84, QED 0.87
Compound (SMILES): O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: ZCDQMYGMUJCSPB-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 398.8, ALogP 1.97, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: ZCDQMYGMUJCSPB-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.8, ALogP 1.97, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CC=C[C@H]3[C@H]1C5
InChIKey: JNJFKTKRRMLCEB-GMIGKAJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 269.34, ALogP 2.23, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(F)cc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: LPIWZNGOWJMOET-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)ccc1OCC(=O)O
InChIKey: IRBBUUVYWCUQCV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 509.61, ALogP 4.37, HBA 7, HBD 1, PSA 109.69, QED 0.34
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(OCC(=O)O)c(C(=O)O)c2)cc1
InChIKey: AYJJMFZZSWZQFV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 613.63, ALogP 3.22, HBA 10, HBD 3, PSA 193.52, QED 0.19
Compound (SMILES): CO[C@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: TVKLAUXNUZFODG-VLMXICCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 285.39, ALogP 2.37, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)ccc1OCC(=O)O
InChIKey: MGOHKAWVAGRRLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 583.64, ALogP 3.83, HBA 9, HBD 2, PSA 156.22, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1OC
InChIKey: JBWACLDXMJFSBR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.36, ALogP 3.29, HBA 5, HBD 1, PSA 73.59, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: MRLMWPKWBFMCQO-USNFHXRZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
InChIKey: KHCMVSQWCSPPHF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.32, ALogP 3.47, HBA 8, HBD 0, PSA 92.67, QED 0.36
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QLXQJCXQCRYSRP-RTWAWAEBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.47, ALogP 4.5, HBA 4, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): c1nc(N2CCCCC2)c2nc[nH]c2n1
InChIKey: OXCZAXJFRBPQRP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 203.25, ALogP 1.34, HBA 4, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): NC(=O)C1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: QPKOOAWJSYVLQU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 246.27, ALogP 0.05, HBA 5, HBD 2, PSA 100.79, QED 0.78
Compound (SMILES): S=C([S-])OC1CC2CC1C1CCCC21.[K+]
InChIKey: IGULCCCBGBDZKQ-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): CCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VVTDICDCDGMMCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.5, ALogP 3.81, HBA 7, HBD 1, PSA 94.28, QED 0.45
Compound (SMILES): CCCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GCRHVXYVQWLSJN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.52, ALogP 4.2, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1ccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: GLNXXYQVVWAIIR-FACPPWRESA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 685.99, ALogP 7.94, HBA 4, HBD 2, PSA 74.6, QED 0.2
Compound (SMILES): CCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PZSFAMFZXZAOHP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 411.47, ALogP 3.42, HBA 7, HBD 1, PSA 94.28, QED 0.48
Compound (SMILES): O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1cccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)c1
InChIKey: YGKNDBKQZUWDHP-YDFGWWAZSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 685.99, ALogP 7.94, HBA 4, HBD 2, PSA 74.6, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(O)c(Br)c1)c1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1
InChIKey: HGPZXTAAVVJUOE-UVEKSMONSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 528.2, ALogP 6.42, HBA 4, HBD 2, PSA 74.6, QED 0.29
Compound (SMILES): Clc1cccc(/C=N\C=N\c2cccc(Cl)c2)c1
InChIKey: IVDUVYRBLGSJAO-BUOZRGFLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 277.15, ALogP 4.77, HBA 1, HBD 0, PSA 24.72, QED 0.57
Compound (SMILES): C=CCN1C(=O)CC2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(F)cc12
InChIKey: UPVDJCOHQYEWCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 4131 nM (pChEMBL 5.380000114440918)
Descriptors: MW 360.34, ALogP 1.22, HBA 4, HBD 1, PSA 94.99, QED 0.47
Compound (SMILES): COC(=O)Oc1c(Br)c(C)c2oc(=O)sc2c1Br
InChIKey: WJKVUOOVQQZBMT-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 < 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.03, ALogP 3.83, HBA 6, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): Cc1ccc(O)c(/N=N\c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-PFONDFGASA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIKey: YUMWOIMGKYOLOA-MWTXUKJESA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 334.43, ALogP 3.54, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIKey: AGMMTXLNIQSRCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.74, ALogP 0.88, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIKey: HJKVPZJVBHWFCQ-BDXSIMOUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 256.39, ALogP 4.64, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](C(=C)C[C@@]21CC)[C@H]1CC[C@@H](O)C[C@@H]1C[C@H]3C
InChIKey: ZXTNQWOTVWTCCX-OHXZZPOISA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 342.52, ALogP 4.17, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): CCCCC#Cc1nc(NC(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QHXPZLHXVONGRY-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 389.46, ALogP 0.8, HBA 9, HBD 4, PSA 125.55, QED 0.42
Compound (SMILES): CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KOCIMZNSNPOGOP-IWCJZZDYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 7872.27 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.4, ALogP 0.02, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DCQKFEHUCAMISH-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 375.43, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.42
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: KPNILKJTRGKNNO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells assessed as iodide influx
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.63, ALogP 6.24, HBA 8, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: RDOBOPJBMQURAT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction of defective trafficking of human deltaF508 mutant CFTR protein expressed in FRT epithelial cells coexpressing YFP-H148Q/I152L protein assessed as iodide influx for 16 to 20 hrs by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.98, ALogP 6.23, HBA 7, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1CCC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: LRFQUBGMBUXPCJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 465.89, ALogP 3.4, HBA 5, HBD 1, PSA 103.95, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: RVYUARIENPNTJS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.55, ALogP 3.15, HBA 6, HBD 1, PSA 68.08, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): Cc1noc(-c2ccccc2)c1CN1CC2(CC1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: UJYVUWBBXAPUDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 465.89, ALogP 3.4, HBA 5, HBD 1, PSA 103.95, QED 0.62
Compound (SMILES): Oc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: ZDNICFYNWASODE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.37, ALogP 3.81, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): CN1CCN(CCCOc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1
InChIKey: XUNIUWPTUZPEDT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.61, ALogP 4.12, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OC)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: HGPQAWTZLJXCTC-SSTWWWIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.4, ALogP 2.16, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)cc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: VOCJBWXZCOYCSS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.69, ALogP 3.27, HBA 4, HBD 1, PSA 94.99, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
InChIKey: OJHQLDQVBAFNJM-ZWRJDUBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 271.36, ALogP 1.72, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): O=C(O)COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1Br
InChIKey: QLYKQDKAKRSWKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 574.48, ALogP 4.82, HBA 7, HBD 1, PSA 109.69, QED 0.29
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(OCC(=O)O)c(Br)c2)cc1
InChIKey: FNXJJNZVUSKRFS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 648.51, ALogP 4.29, HBA 9, HBD 2, PSA 156.22, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: MKTZJSHJMFQBPS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 530.03, ALogP 4.71, HBA 7, HBD 1, PSA 109.69, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: WPNOUKIMYJOLET-RPWUZVMVSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.49, ALogP 4.7, HBA 4, HBD 3, PSA 112.93, QED 0.34
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: OIGHTPDWPMLMGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.32, ALogP 2.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: ZJCDVVPVKYCBGQ-BJMVGYQFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 246.29, ALogP 2.98, HBA 4, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HYBPQVRYAVCDCZ-BJDCTHFYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OKRRTBHUGAYJTH-MAUKXSAKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.39, ALogP 3.47, HBA 4, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): O=c1c2cccnc2n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1Cc1ccccc1
InChIKey: MUTVQKXFOBCEHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 459.51, ALogP 4.14, HBA 7, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): CN(CC1CCCCC1)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: HJSSFRYDNBPQOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.5, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CCCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LGLZPVSJGCVURZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.52, ALogP 4.28, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)c(Br)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(Br)c2)c1
InChIKey: OWFIGKJKWAPSAZ-KBXRYBNXSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 528.2, ALogP 6.42, HBA 4, HBD 2, PSA 74.6, QED 0.29
Compound (SMILES): CCCN(c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1)C1CCCCC1
InChIKey: YDHPKUQSJIPVSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.53, ALogP 6.04, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CN1C2CCC1/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)/C2=C/c1cc(Br)c(O)c(Br)c1
InChIKey: LLXQOUKLZYLJHL-QGVJZHQLSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 663, ALogP 6.66, HBA 4, HBD 2, PSA 60.77, QED 0.35
Compound (SMILES): Cc1cccc(/C=C\c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-KHPPLWFESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Cc2ccccc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: YMLXXFQHYSAXLJ-SYRYSZLJSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 669.99, ALogP 7.9, HBA 3, HBD 2, PSA 57.53, QED 0.27
Compound (SMILES): C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: YQVYJAMTSLBOFT-UQYBFTDGSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 300.44, ALogP 3.9, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC1(O)CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: WRWBCPJQPDHXTJ-HYURVVLDSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 304.47, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: QRHBXQAFGLVWFW-JQMFHEMUSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 302.46, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey: RHVBIEJVJWNXBU-ARIDVEPSSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 276.42, ALogP 3.57, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-OGPXJPENSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): CCNc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBCZHYLZMXKPBJ-YWYKXHLWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 425.45, ALogP -0.05, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CCNc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBCZHYLZMXKPBJ-QHFMHODHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 425.45, ALogP -0.05, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIKey: NTKNOBAIWAWICE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells assessed as iodide influx
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.95, ALogP 6.13, HBA 8, HBD 2, PSA 110.05, QED 0.26
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: APELATXVYUQGPA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells assessed as iodide influx
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: SHZZMEDASOCQRO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells assessed as iodide influx
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.57, ALogP 5.7, HBA 7, HBD 2, PSA 76.14, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIKey: GKWWLUXFMWMOIN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells assessed as iodide influx
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.4, ALogP 6.88, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): COc1c(C)cnc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C
InChIKey: AZUYWGBLJPEIRR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.87, ALogP 1.99, HBA 6, HBD 1, PSA 117.11, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2)c2cc(Cl)ccc21
InChIKey: BDWQUHFLKUXBHZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.82, ALogP 2.44, HBA 3, HBD 1, PSA 77.92, QED 0.88
Compound (SMILES): c1ccc(-c2nn3c(c2-c2cc(N4CCCC4)nc4ccccc24)CCC3)nc1
InChIKey: JXGHHJQETWYELK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.48, ALogP 4.71, HBA 5, HBD 0, PSA 46.84, QED 0.52
Compound (SMILES): Cc1noc(-c2ccccc2)c1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: LXGNNQDDJMZRPP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 479.88, ALogP 2.93, HBA 6, HBD 1, PSA 121.02, QED 0.44
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: IXKFWNVFUXXEFY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): CCSc1cc(-c2c(-c3ccccn3)nn3c2CCC3)c2ccccc2n1
InChIKey: NUPSSPXZXIEFPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.5, ALogP 5.22, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): COc1cc(-c2c(-c3ccccn3)nn3c2CCC3)c2ccccc2n1
InChIKey: YGCHSLWRNLMPFP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.4, ALogP 4.12, HBA 5, HBD 0, PSA 52.83, QED 0.56
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(OCC(=O)O)c(Cl)c2)cc1
InChIKey: HCDMWDVAEHNIGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 604.06, ALogP 4.18, HBA 9, HBD 2, PSA 156.22, QED 0.23
Compound (SMILES): Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc(C)c1OC(Cc1ccccc1)C(=O)O
InChIKey: KRSDONHKIAXHAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 613.76, ALogP 6.29, HBA 7, HBD 1, PSA 109.69, QED 0.18
Compound (SMILES): C[C@H](CP(=O)(O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O
InChIKey: WUBYQBSYTLBAMD-OCCSQVGLSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.33, ALogP 2.74, HBA 4, HBD 2, PSA 104.14, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DHRSIRLKLYCBKS-AHNKTNHSSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C
InChIKey: VKZZHWOYPFIRCS-NBLDUJLVSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2cc(F)c(OCC(=O)O)c(F)c2)cc1
InChIKey: LVAARZVZJXWKJW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 605.6, ALogP 3.8, HBA 9, HBD 2, PSA 156.22, QED 0.23
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O
InChIKey: SAMUIVLHXXRELK-SJORKVTESA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.41, ALogP 3.76, HBA 4, HBD 2, PSA 104.14, QED 0.65
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccc(NC2CCCCC2)cc1
InChIKey: SWEAAERORIFOIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 345.45, ALogP 5.23, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)CP(=O)(O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: KGHGKJWLKWMFHZ-UXHICEINSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.43, ALogP 3.96, HBA 4, HBD 2, PSA 104.14, QED 0.61
Compound (SMILES): CC(C)CCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LSBPDXVQAPQQIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 439.52, ALogP 4.14, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CN(c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1)C1CCCCC1
InChIKey: XHJGXIMWIHPSEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.47, ALogP 5.26, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)Cc2ccccc2/C1=C\c1ccc(O)c(Br)c1
InChIKey: DVLXHSCPOJDDLD-LVOXPBLISA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 512.2, ALogP 6.37, HBA 3, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)CSC/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: UFMWXPXIXXWVLB-NJDSBKIZSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 639.99, ALogP 6.93, HBA 4, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-LLVKDONJSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12
InChIKey: QEXQTLSRHJGDRC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.33, ALogP 4.63, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): c1ccc(/C(=N/Nc2nc3ccccc3s2)c2ccccn2)cc1
InChIKey: YAMFSZLGGBDHDG-PYCFMQQDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.42, ALogP 4.56, HBA 5, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): Cc1c(O)ccc(C(=O)Cc2ccccc2Cl)c1O
InChIKey: LYPLJKVOCGKMJG-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 276.72, ALogP 3.49, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GJPBKKSNBJBHEI-DTMQFJJTSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 336.47, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): Oc1ccc(-c2cc3ccc(O)cc3o2)cc1
InChIKey: MBEIXIREHIPWPA-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 226.23, ALogP 3.51, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): C[C@@H]1CC2CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIKey: YUIQBBXGOFGDCF-SOZHXKKBSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 290.45, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.74