lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIKey: WCXDHFDTOYPNIE-RIYZIHGNSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 222.68, ALogP 2.07, HBA 3, HBD 0, PSA 52.28, QED 0.33
Compound (SMILES): Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CWAZQSMXHLXXQI-JCQVVMGJSA-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 397.39, ALogP -0.89, HBA 10, HBD 5, PSA 159.77, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OVVIBUHLQIYUEU-IWIISZHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1603.99
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: XERLNCVIGMCAMO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85396 nM (pChEMBL 4.068999767303467)
Descriptors: MW 436.99, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: PPDLAUCFAOODER-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human full length carbonic anhydrase 6 by stopped flow CO2 hydrase assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.37, ALogP 1.09, HBA 4, HBD 4, PSA 131.07, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccc(Cl)cc4)nc3C)cs2)cc1
InChIKey: KTHWZZMTSGGRAZ-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 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)c4ccc(Cl)cc4)nc3C)cs2)c1
InChIKey: NFXFFYRHWBKSCZ-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 487.01, ALogP 6.24, HBA 8, HBD 2, PSA 85.37, QED 0.32
Compound (SMILES): Cc1noc(C)c1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: XYJDQXLCZDEIKO-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 417.81, ALogP 1.57, HBA 6, HBD 1, PSA 121.02, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: GJBXQPUEBHEYHM-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 = 7.6 nM (pChEMBL 8.119999885559082)
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(Cc3ccoc3)C2=O)c2cc(Cl)ccc21
InChIKey: RAJFUMSJKMAFSR-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 = 318 nM (pChEMBL 6.5)
Descriptors: MW 388.76, ALogP 1.56, HBA 5, HBD 1, PSA 108.13, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3c[nH]c4ccccc34)C2=O)c2cc(Cl)ccc21
InChIKey: NXGGINSWMFMGAF-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 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.84, ALogP 2.45, HBA 4, HBD 2, PSA 110.78, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(F)ccc3Cl)C2=O)c2cc(Cl)ccc21
InChIKey: WNEFBNBADIHNTR-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(=O)NCCN(C)C)cc24)CCC3)n1
InChIKey: WXSFBBIOPVGEJK-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.55, ALogP 3.71, HBA 6, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): COC(=O)c1ccc2nccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)c2c1
InChIKey: PYUBAZVUCQOMKF-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 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.44, ALogP 4.2, HBA 6, HBD 0, PSA 69.9, QED 0.5
Compound (SMILES): O=C(O)C(F)(F)Oc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: SNJFEGZOUKPLNG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 97100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 531.56, ALogP 4.65, HBA 7, HBD 1, PSA 109.69, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(C)C)P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIKey: OPZQQVHHLPJGAP-SXZQLXHWSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 559.56, ALogP 2.81, HBA 7, HBD 5, PSA 187.51, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[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: JFQKRBRCFKDUCY-NBLDUJLVSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): C[C@H]1[C@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@@H]2c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: BSAMRWOMXJWVCE-JZKKJFRISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): O=C1C=CC2=C(Oc3c(ccc(O)c3O)/C2=C\C=C(O)O)C1=O
InChIKey: GOMNYLPSNVXJKM-XVNBXDOJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 314.25, ALogP 1.79, HBA 7, HBD 4, PSA 124.29, QED 0.27
Compound (SMILES): CCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BWKIOYBQMPZRBR-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.5, ALogP 3.89, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: MSETXXOGBLQWSO-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 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 473.71, ALogP 8.62, HBA 3, HBD 1, PSA 45.23, QED 0.21
Compound (SMILES): CCCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: KGQMIDBMCJPWMX-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.57, ALogP 6.67, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): CC(C)Cn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JKWVJTQZCHOGJJ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.5, ALogP 3.75, HBA 7, HBD 1, PSA 94.28, QED 0.45
Compound (SMILES): O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)COC/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: JEDNMNJCJIIYJR-NJDSBKIZSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 623.92, ALogP 6.21, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1
InChIKey: KNMFTTWVELIVCC-CLVAPQHMSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1-mediated methylation of PABP1 after 90 mins by scintillation counting in presence of S-adenosyl-l-[methyl-3H]methionine
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 555.27, ALogP 6.17, HBA 4, HBD 2, PSA 60.77, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: YOBHVPWWYDUPFT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.32, ALogP 3.35, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
InChIKey: DXZWNXBIUIRQRE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.3, ALogP 2.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc(C)ccn2)cc1
InChIKey: COHNLJWJOJWBLD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 285.3, ALogP 2.36, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: QDDQSSZZYNCVHC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.35, ALogP 4, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O)ccc12
InChIKey: IGUFQLSMJINTKY-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 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COc1cc(/C=N/CCc2ccccc2)ccc1O
InChIKey: VLYKPQQFFJZELT-SFQUDFHCSA-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 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 255.32, ALogP 3.06, HBA 3, HBD 1, PSA 41.82, QED 0.83
Compound (SMILES): C[C@@H]1C[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIKey: ZWQUPIDNCOVROC-MPUFAEPPSA-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 320.52, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCc1cc(C(=O)Cc2ccccc2C)c(O)cc1O
InChIKey: FLFCYPFBWBZDOD-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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 270.33, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): COc1cc(C(=O)OC2CC3CCC2(C)C3(C)I)ccc1O
InChIKey: KMCWFSRJAGUCQK-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 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.25, ALogP 3.94, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]2(F)CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: KJRMIEHLYHYEEN-AMFWULORSA-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 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 320.45, ALogP 4.22, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CWAZQSMXHLXXQI-NSDPQSHHSA-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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 397.39, ALogP -0.89, HBA 10, HBD 5, PSA 159.77, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XXCCRHIAIBQDPX-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1550.86
Compound (SMILES): CN(C)CC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: DOEJDSZHAQGKIQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.5, ALogP 3.61, HBA 6, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3nnc(C4CC4)s3)C2=O)c2cc(Cl)ccc21
InChIKey: XYEZXMQPLQMPRW-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 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.87, ALogP 1.7, HBA 7, HBD 1, PSA 120.77, QED 0.55
Compound (SMILES): CN(C)Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIKey: WFJCKKJFVJFWEA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.57, ALogP 5.96, HBA 6, HBD 0, PSA 56.07, QED 0.31
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ncco3)C2=O)c2cc(Cl)ccc21
InChIKey: VEEDEOIGYMFLIJ-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 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 389.75, ALogP 0.96, HBA 6, HBD 1, PSA 121.02, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(OC(F)(F)F)cc24)CCC3)n1
InChIKey: SRIWDROQQPUKBC-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.4, ALogP 5.31, HBA 5, HBD 0, PSA 52.83, QED 0.46
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc(F)c(F)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTFFTFCAJUGNCA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.78, ALogP 2.25, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4c(F)cccc24)CCC3)n1
InChIKey: ZPHQLVMXWRIBTR-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 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.39, ALogP 4.55, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(Br)cc24)CCC3)n1
InChIKey: BJBCSMYAHPXGJA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.3, ALogP 5.18, HBA 4, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)C(=O)O)cc2)Cc2ccc(-c3csnn3)cc2)cc1
InChIKey: TZGFQIOLSPMTTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 605.6, ALogP 4.12, HBA 9, HBD 2, PSA 156.22, QED 0.23
Compound (SMILES): CC(C(=O)O)(C(=O)O)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: FBCMELUDVDFXSI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 611.65, ALogP 3.49, HBA 9, HBD 3, PSA 184.29, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIKey: CVIOBXUQVJTZCX-BFLQJQPQSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.52, ALogP 2.27, HBA 7, HBD 4, PSA 178.72, QED 0.26
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](Cc1ccccc1)C(=O)O
InChIKey: QSBGWDDCOJYQGY-KOQODJNWSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate by fluorescence based assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 774.92, ALogP 1.19, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)O
InChIKey: WGESVKBYQDDGKV-MXQSGTKOSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 519.54, ALogP 3.35, HBA 6, HBD 3, PSA 150.04, QED 0.38
Compound (SMILES): CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2ccccc21
InChIKey: PDPRWZQOTIGGHM-QXMHVHEDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.24, ALogP 1.72, HBA 5, HBD 0, PSA 69.67, QED 0.36
Compound (SMILES): Cc1occc1C(=O)n1nnc2ccccc21
InChIKey: DTUKMQFBFZXVKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.22, ALogP 2.02, HBA 5, HBD 0, PSA 60.92, QED 0.64
Compound (SMILES): CCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: YWPSOIQULJMWIC-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.54, ALogP 6.28, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
InChIKey: KTPSEIKHZBDCBJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 436.32, ALogP 3.42, HBA 7, HBD 1, PSA 111.39, QED 0.74
Compound (SMILES): CCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: AWMHHONGKPSWSF-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.52, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): CCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DHVLOBMYJOBYJA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.47, ALogP 3.5, HBA 7, HBD 1, PSA 94.28, QED 0.46
Compound (SMILES): CN1C/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C1
InChIKey: SBZKOOAOHRJMSI-TUOIWHRTSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 636.96, ALogP 6.13, HBA 4, HBD 2, PSA 60.77, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(NC(=O)c2cccc(O)c2)nc1
InChIKey: FTYVOWVPARQBQL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.36, ALogP 3.02, HBA 4, HBD 3, PSA 91.32, QED 0.81
Compound (SMILES): CN(C)c1ccc(N/C=C\C(=O)c2ccccc2)cc1
InChIKey: NZADGJKUXBUGCH-SEYXRHQNSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 266.34, ALogP 3.56, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-]
InChIKey: WEDPZHMFZWFEPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.26, ALogP 4.41, HBA 7, HBD 2, PSA 130.19, QED 0.46
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)CCCN
InChIKey: CNMPLLIERZWKRQ-DJTSXAEDSA-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 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.54, ALogP 3.04, HBA 4, HBD 3, PSA 83.55, QED 0.72
Compound (SMILES): CC[C@H](C1CCC(O)CC1)[C@@H](CC)C1CCC(O)CC1
InChIKey: WEWXCETUQCZGAO-OJXIMMSJSA-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 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 282.47, ALogP 4.14, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIKey: XPQMZKUPBXMJTQ-VLOLGRDOSA-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 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 314.47, ALogP 4.29, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=S(=O)(O)c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: ZUEJJBKBTNSMGJ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.41, ALogP -0.57, HBA 11, HBD 5, PSA 179.92, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QVUUUSJUORLECR-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 343.34, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): CC(C)(C)c1nc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)no1
InChIKey: SYZBWTOXLKZZNP-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 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.85, ALogP 1.65, HBA 7, HBD 1, PSA 133.91, QED 0.55
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCn2cncn2)cc1)c1ccnc(C#N)n1
InChIKey: SNDZVLAKMXZXKJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 385.48, ALogP 3.04, HBA 7, HBD 0, PSA 83.52, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3csc(-c4ccc(Cl)cc4)n3)C2=O)c2cc(Cl)ccc21
InChIKey: VJYXHXGNMCGAMT-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 516.36, ALogP 3.75, HBA 6, HBD 1, PSA 107.88, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(CN3C(=O)CC4(C3=O)C(=O)N(CC(=O)O)c3ccc(Cl)cc34)no2)cc1
InChIKey: FNJGDJONLJMSIZ-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 496.86, ALogP 2.03, HBA 8, HBD 1, PSA 143.14, QED 0.4
Compound (SMILES): Clc1cc(-c2c(-c3ccccn3)nn3c2CCC3)c2ccccc2n1
InChIKey: LAVVISXEUOZAMM-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.82, ALogP 4.76, HBA 4, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): COc1cc(OC)c2nccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)c2c1
InChIKey: ZCTKDDFPWGHPQF-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 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.46, ALogP 4.43, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(F)cc(F)c3)C2=O)c2cc(Cl)ccc21
InChIKey: NPZVEIRNQWICMX-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.78, ALogP 2.25, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(O)C(F)(F)Oc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1Br
InChIKey: MQXZSCWMXKXGKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 610.46, ALogP 5.41, HBA 7, HBD 1, PSA 109.69, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(C)C)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QLFFWDQEWFNAKS-GIVPXCGWSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.51, ALogP 2.16, HBA 5, HBD 5, PSA 161.48, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC[C@H](CC(C)C)C(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: RFUHKNDCMIJDQD-ZWHHYXARSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 817.99, ALogP 2.81, HBA 9, HBD 8, PSA 243.15, QED 0.07
Compound (SMILES): O=C(O)COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YMJHXDOXNYUOPD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 495.58, ALogP 4.06, HBA 7, HBD 1, PSA 109.69, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YWCPOAHEVGIUKQ-HOJAQTOUSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 476.47, ALogP 1.62, HBA 5, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GRMCSCYPDCPNRA-SGNDLWITSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 502.55, ALogP 3.44, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): O=C(Oc1cccnc1)c1cc2ccccc2oc1=O
InChIKey: GITBPKOUXTVFJA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 267.24, ALogP 2.41, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
InChIKey: CTZZUWAZSPNALO-AWEZNQCLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 447.92, ALogP 4.06, HBA 7, HBD 1, PSA 111.39, QED 0.71
Compound (SMILES): CCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: FIZXTSXGXVTGKK-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.49, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)CCC/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: AZHCKYKRNASTSP-QGVJZHQLSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 621.94, ALogP 7.37, HBA 3, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: UVNVPJFKMOECTF-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.46, ALogP 5.11, HBA 3, HBD 1, PSA 45.23, QED 0.6
Compound (SMILES): O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: YHVGKXHAMXUCEU-OWOJBTEDSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 555.84, ALogP 6.04, HBA 3, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1
InChIKey: WXXHFZLFNUHSEB-NTMALXAHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.71, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): O=C(/C=C\Nc1ccccc1Br)c1ccccn1
InChIKey: VJCVLWYPAHRUPD-NTMALXAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 303.16, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(/C=C\Nc1ccc(F)cc1)c1ccco1
InChIKey: QQDKMWSFOHOBIR-FPLPWBNLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): O=C(O)CCCc1ccc2ccc3ccccc3c2c1
InChIKey: NYIVWTWKIQOBKO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.32, ALogP 4.4, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)cc1
InChIKey: ISAVYTVYFVQUDY-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 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 206.33, ALogP 4.11, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): CC[C@H](C1CCCCC1)[C@@H](CC)C1CCCCC1
InChIKey: LCZIMEXYSBCMAZ-HDICACEKSA-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 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 250.47, ALogP 6.2, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): C[C@]12CCC3=C4CCC(=O)C=C4C=C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DETXJBSUVCBTIT-OWSLCNJRSA-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 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 270.37, ALogP 3.33, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIKey: IVFYLRMMHVYGJH-VLOLGRDOSA-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 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: KJERDZXUYXDSKQ-CDSHGXNMSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 326.48, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: MYNRELUCFAQMFC-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determined
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCN2CCC(N3CCCCC3)CC2)cc1)c1ccnc(C#N)n1
InChIKey: KCOKPLXKOXXOQA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.69, ALogP 4.7, HBA 6, HBD 0, PSA 59.29, QED 0.55
Compound (SMILES): CC(C)(C)CN(Cc1ccc(C#CCN2CCCCC2)cc1)c1ccnc(C#N)n1
InChIKey: VIPWAQIMALYFOF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 401.56, ALogP 4.24, HBA 5, HBD 0, PSA 56.05, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIKey: FZETVVQTGAVAAE-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.48, ALogP 5.6, HBA 6, HBD 1, PSA 90.13, QED 0.38
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIKey: ILBLPSAZJBRIJQ-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.55, ALogP 5.6, HBA 6, HBD 0, PSA 73.14, QED 0.33
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cccc(F)c3F)C2=O)c2cc(Cl)ccc21
InChIKey: NVRJDPGUPURMJE-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.78, ALogP 2.25, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(F)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: SWCNYWLKCRDUOM-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.78, ALogP 2.25, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc(Oc4ccccc4)cc3)C2=O)c2cc(Cl)ccc21
InChIKey: KWYXKZZDLCISSC-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 490.9, ALogP 3.76, HBA 5, HBD 1, PSA 104.22, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cc1
InChIKey: ZBGGRYYJOCXSEE-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 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.89, ALogP 1.37, HBA 6, HBD 1, PSA 129.13, QED 0.51
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(OC(F)(F)C(=O)O)c(Br)c2)cc1
InChIKey: YHLFGLILKHBCDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 684.49, ALogP 4.88, HBA 9, HBD 2, PSA 156.22, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: NAFQOTVIXRYAGT-GHNXIKCNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of radiolabeled EGF from EGF receptor expressed in human MX1 cells
Measurement: Kd = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 3688.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC[C@H](CC(C)C)C(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GCFLCRJGOHZHEC-WRRKRXPISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 803.96, ALogP 2.42, HBA 9, HBD 8, PSA 243.15, QED 0.07
Compound (SMILES): O=C(O)COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: CANDLKBSVHZIOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 569.62, ALogP 3.52, HBA 9, HBD 2, PSA 156.22, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: SEUJXYJXXTVJLF-QYZOEREBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 438.46, ALogP 2.31, HBA 4, HBD 3, PSA 124.01, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IZCQEHKGYUNUAF-VJBWXMMDSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 486.51, ALogP 2.9, HBA 4, HBD 3, PSA 124.01, QED 0.44
Compound (SMILES): CN(C)P(=O)(/C(=N/c1ccccc1)N1CCCC1)N1CCCC1
InChIKey: FHCNACFDJKNIJX-ISLYRVAYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.4, ALogP 3.62, HBA 2, HBD 0, PSA 39.15, QED 0.48
Compound (SMILES): N[C@@H](Cc1cc(-c2ccc(Cl)cc2Cl)cc(CP(=O)(O)O)c1O)C(=O)O
InChIKey: NYZFUZCCDOSQBG-AWEZNQCLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.19, ALogP 3, HBA 4, HBD 5, PSA 141.08, QED 0.45
Compound (SMILES): CCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: UYXXRZNAVMFMMG-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.44, ALogP 4.72, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CCCc1ccc(C(=O)N(C)c2cnc3ccccc3c2)cc1
InChIKey: QMMSPXUCFUCRQC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.39, ALogP 4.46, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: MUZWQZALZQTMBA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 304.39, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: YUSSJLQMQSPFSQ-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 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.41, ALogP 4.33, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: ZJRQIKQEZRRCCS-HNQUOIGGSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.95, ALogP 5.28, HBA 3, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIKey: KEZGKNMBDPIMBJ-SREVYHEPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 285.27, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1
InChIKey: QWGJENMOSGJVGI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56