lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: VKXJIEMSZDBZKJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: WYZDXEKUWRCKOB-YDSAWKJFSA-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 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 304.47, ALogP 4.35, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VGJUOWGYQZYCII-TVWVXWENSA-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 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CCNc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LFARSYIFQPUOHL-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 454.49, ALogP 0.97, HBA 10, HBD 5, PSA 150.57, QED 0.26
Compound (SMILES): CN1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: RNMYKUPGDRRZHY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.57, ALogP 3, HBA 6, HBD 0, PSA 59.29, QED 0.7
Compound (SMILES): CC(=O)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: CVWJHUXMUWIQJH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.58, ALogP 2.92, HBA 6, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIKey: AGGKJZJGTURGMI-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 447.5, ALogP 5, HBA 6, HBD 1, PSA 95.92, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3csc(-c4cccc(Cl)c4)n3)C2=O)c2cc(Cl)ccc21
InChIKey: NWLZEVBSBHXJKF-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.36, ALogP 3.75, HBA 6, HBD 1, PSA 107.88, QED 0.41
Compound (SMILES): COc1ccccc1CN1C(=O)CC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: MGAOEUROKBHMFA-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.83, ALogP 1.98, HBA 5, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): COc1cccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1
InChIKey: IJRKCYVJCJRDTH-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.83, ALogP 1.98, HBA 5, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21
InChIKey: SBBKJNZAFBHKLP-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(O)C(=O)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: IUTAPBNVNAMGIL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 493.57, ALogP 3.86, HBA 7, HBD 1, PSA 117.53, QED 0.28
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(CP(=O)(O)O)cc2)Cc2ccc(-c3csnn3)cc2)cc1
InChIKey: XLXYFRXMAMZHPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 589.59, ALogP 3.74, HBA 8, HBD 3, PSA 167.22, QED 0.21
Compound (SMILES): CCC[C@@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: IITMMSBFCWYUDQ-AHFGPNKOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 789.93, ALogP 2.18, HBA 9, HBD 8, PSA 243.15, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KQWHTNAXIIBLME-PUHATCMVSA-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 502.5, ALogP 2.6, HBA 5, HBD 4, PSA 144.24, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AVTQWUVBZKERFJ-SQNIBIBYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.44, ALogP 1.52, HBA 5, HBD 4, PSA 161.31, QED 0.36
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RZIDZIGAXXNODG-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): CCCCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: XRYFRVDOZOSYGN-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 296.41, ALogP 4.85, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KIOXEMAVFAQQGW-AABGKKOBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.5, ALogP 1.78, HBA 5, HBD 4, PSA 150.03, QED 0.27
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: QXGPHMISVLJYDS-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 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.5, ALogP 6.39, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): CCCCCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: LTHZASJBAIGTJL-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.53, ALogP 6.78, HBA 2, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): CCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: RTKCLHOLWGNTOT-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.45, ALogP 5.61, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CCCCCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: VJFYODCLTPGLMR-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 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.47, ALogP 6, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(C(=O)O)c1)/C=C/c1ccc(O)c(C(=O)O)c1
InChIKey: WIJXOALIIVQCAW-IJIVKGSJSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 354.31, ALogP 2.79, HBA 5, HBD 4, PSA 132.13, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: FPYJSJDOHRDAMT-KQWNVCNZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.1, ALogP 3.99, HBA 5, HBD 2, PSA 105.82, QED 0.45
Compound (SMILES): CCC1CN(C(=O)/C=C/c2ccccc2)CC(=O)N1Cc1ccc(C)cc1
InChIKey: SQNBKNGZQHNTGX-BUHFOSPRSA-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.47, ALogP 3.66, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl)cc1
InChIKey: XLJJRNYNLRQETM-UHFFFAOYSA-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 = 99000 nM (pChEMBL 4)
Descriptors: MW 440.78, ALogP 3.76, HBA 4, HBD 3, PSA 79.46, QED 0.2
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccn3)no2)o1
InChIKey: MWRCJQDUIXMGTI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): CCCCS(=N)(=O)CC[C@H](N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-CVSPRKDYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
InChIKey: IJJVPMHKKLHRRK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: ZCIVILXERWFWQF-UHFFFAOYSA-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 397.89, ALogP 5.31, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: XGAPMFLSMNOPPE-PDGQHHTCSA-N
Target: Coagulation factor VIII (SINGLE PROTEIN), Homo sapiens
UniProt: P00451
Assay: Inhibition of human factor 8 binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.85, ALogP 4.63, HBA 6, HBD 1, PSA 118.85, QED 0.23
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: JERGUCIJOXJXHF-TVWVXWENSA-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 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.48, ALogP 3.63, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@@H]1C[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: ABKKSPPWUYAREL-NZPOWLKHSA-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 nM (pChEMBL 9)
Descriptors: MW 306.49, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1[C@@H](F)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: YUIAWFKQFLYPGL-ZXHZLALASA-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 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 308.44, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIKey: OXGWMWXYFIDNLU-BECSAXGQSA-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 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)(C)CN(Cc1ccc(Cn2cncn2)cc1)c1ccnc(C#N)n1
InChIKey: AQZYWOZBYVKGLV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.45, ALogP 3.04, HBA 7, HBD 0, PSA 83.52, QED 0.67
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIKey: PPXCEILRLLPYFZ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.48, ALogP 5.77, HBA 6, HBD 0, PSA 76.62, QED 0.36
Compound (SMILES): CN1CCCC1CCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: JXPPWBILJRHGIF-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.59, ALogP 5.36, HBA 6, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc(F)cc3)C2=O)c2cc(Cl)ccc21
InChIKey: YTCBTHYXIOAOBE-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTGHDUZXAIHWGN-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): CC(c1ccccc1)N1C(=O)CC2(C(=O)N(CC(=O)O)c3ccc(Cl)cc32)C1=O
InChIKey: KCCHKYLQIKGUPB-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.83, ALogP 2.53, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: SKLDVYDFQCXARY-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 416.79, ALogP 2.11, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): O=C(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: VISDQDVISLKVLY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 515.56, ALogP 4.77, HBA 6, HBD 1, PSA 100.46, QED 0.34
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)C(=O)O)cc2)Cc2ccc(-c3csnn3)cc2)cc1
InChIKey: IGUXZSYVQRPJGC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 567.6, ALogP 3.33, HBA 9, HBD 2, PSA 164.06, QED 0.19
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)C(=O)O)cc2)cc1
InChIKey: GHBROPCSLNANSG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 589.6, ALogP 4.24, HBA 8, HBD 2, PSA 146.99, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(CN)CCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UATCOVGKINYWTJ-LEOAUMQFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 800.96, ALogP 1.72, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): NC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: NOMZJDKYYUDNQJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.81, ALogP 2.46, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): NC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZYRDOEVRNXUXJJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.82, ALogP 3.07, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: JFEKXAZDKRLRSO-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.83, ALogP 2.55, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KCWPSUKJCKZEAO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.87, ALogP 3.4, HBA 4, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cccc3cnccc23)cc1
InChIKey: FBFHYVLRXNNMSE-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 304.39, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: LEGBMUNFZPMJOG-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.39, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: ACMQNRGXOSFSMZ-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.37, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cccc3ccc(O)cc23)cc1
InChIKey: KSWNGABTIMONPN-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 319.4, ALogP 5.14, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIKey: FLMOTUCGPJDWCT-KQQUZDAGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2sc3c(c12)CCCC3
InChIKey: PGKKSSRLXTZLGF-UHFFFAOYSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.37, ALogP 3.44, HBA 5, HBD 1, PSA 88.89, QED 0.58
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(NC(=O)CC)C(Cl)(Cl)Cl)cc1
InChIKey: ZPFFIZNWSMITIX-UHFFFAOYSA-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.81, ALogP 4.15, HBA 4, HBD 3, PSA 79.46, QED 0.18
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: DDWOCUSIOXUCPI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 271.71, ALogP 3.76, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: QVQSPLCDHMNQAV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1NC1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIKey: YNZFPLFMCFVGKP-DHDCSXOGSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.82, ALogP 4.64, HBA 5, HBD 1, PSA 84.6, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)C=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PFZBAXKEXZKQEQ-ZFSPCCOXSA-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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.5, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): C[C@@H]1C=C2CC(O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChIKey: KHESXNUONKGUOU-MDAADWIFSA-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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 318.5, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@@H]21
InChIKey: MNGJZYSMZWXHCL-SQJDSHLYSA-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 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 286.42, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1cc(CC2COCC2Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ROGUIJKVZZROIQ-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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.41, ALogP 3.16, HBA 5, HBD 2, PSA 68.15, QED 0.84
Compound (SMILES): C[C@]12CCc3c(ccc4ccc(O)cc34)[C@@H]1CC[C@@H]2O
InChIKey: AKDHICUJXQKBQR-BZSNNMDCSA-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 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CC(C)(C)CN(Cc1ccc(I)cc1)c1ccnc(C#N)n1
InChIKey: OSAMTSGFFZSEDP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.27, ALogP 4.01, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1)c1ccnc(C#N)n1
InChIKey: OBQRXUXIAHCBPH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 280.38, ALogP 3.4, HBA 4, HBD 0, PSA 52.81, QED 0.86
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4cc(OCC5CCCO5)ccc24)CCC3)nc1
InChIKey: DPLZBVCTGRIVBN-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.49, ALogP 4.66, HBA 6, HBD 0, PSA 62.06, QED 0.48
Compound (SMILES): CN1CCN(C(=O)COc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)CC1
InChIKey: HDUSLUAJQKGFQZ-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 468.56, ALogP 3.26, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(CCc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: GCKMETBVGIPQGI-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 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.83, ALogP 2.01, HBA 4, HBD 1, PSA 94.99, QED 0.6
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(C/C=C/c3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: KANZJDBAFHPYNR-QPJJXVBHSA-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 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.84, ALogP 2.48, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C1CC2(C(=O)N1Cc1ccccc1)C(=O)N(Cc1nnn[nH]1)c1ccc(Cl)cc12
InChIKey: KYBHIQIDXNCMEY-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 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 422.83, ALogP 1.6, HBA 6, HBD 1, PSA 112.15, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1Br
InChIKey: VDZABPSMBKXAMX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 587.48, ALogP 4.38, HBA 7, HBD 2, PSA 129.56, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)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: BRDHXPSHOMSVLE-SORIKHJUSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 802.97, ALogP 1.83, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: ZJJCEVJPCBDRSR-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.86, ALogP 2.79, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGMLSHVZZKUDPN-AABGKKOBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 452.49, ALogP 2.7, HBA 4, HBD 3, PSA 124.01, QED 0.47
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QOZMRRGNAZNWDN-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.85, ALogP 3.11, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: CTSIXMZOXYSMIE-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.86, ALogP 3.71, HBA 3, HBD 2, PSA 57.94, QED 0.76
Compound (SMILES): CCCCCc1ccc(CC(=O)Nc2cccnc2)cc1
InChIKey: VYJQGHFNPZKVTQ-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: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 282.39, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: PNJHOPPVHVQWPM-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 = 6272 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.34, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)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: CZGUSIXMZVURDU-JZXHSEFVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1046.2
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C
InChIKey: RFTSSZJZXOSICM-GRSHGNNSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged recombinant Bcl-XL interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.39, ALogP 4.49, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): CCCCCc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: MLFXJHQHQGOAOT-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: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.36, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCCCCc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LCXZIUUQIZPLKG-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: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 282.39, ALogP 3.74, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCC3
InChIKey: OJQGZRUBLIAVFY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1
InChIKey: POAKEIXFPDIYHH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: IMLLSKDXLVDFRH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: NISGBDVQKXSOTJ-UNOMPAQXSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 417.38, ALogP 4.36, HBA 6, HBD 1, PSA 126.25, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C
InChIKey: OOPIEWKXPZBABX-WQRHYEAKSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.84, ALogP 4.59, HBA 5, HBD 1, PSA 105.69, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1
InChIKey: HXQOPRWUMDQLCQ-MHWRWJLKSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 477.39, ALogP 3.26, HBA 9, HBD 1, PSA 150.45, QED 0.25
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: RPLCPCMSCLEKRS-BPIQYHPVSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.48, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
InChIKey: RSOKUNXLBOCFIH-INAMJSSCSA-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 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: JZYOQPBSKIOCIK-XSSYPUMDSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibition of tubulin polymerization.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.28, ALogP 4.21, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): O=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21
InChIKey: RQSLCLGHMUZKAM-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 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.3, ALogP 3.4, HBA 4, HBD 1, PSA 94.99, QED 0.53
Compound (SMILES): CN(C)CCCCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: ZQBVCDSXBGGTAZ-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.58, ALogP 5.22, HBA 6, HBD 0, PSA 56.07, QED 0.33
Compound (SMILES): O=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: HIJZDZLPNFKWAV-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 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 444.85, ALogP 2.89, HBA 4, HBD 1, PSA 94.99, QED 0.55
Compound (SMILES): COc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CCCC(=O)O)c2ccc(Cl)cc23)cc1
InChIKey: NOLYCSGPQXLBPU-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 456.88, ALogP 2.76, HBA 5, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1C(=O)O
InChIKey: HEBIQJMSTYNAEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 552.59, ALogP 3.32, HBA 8, HBD 3, PSA 166.86, QED 0.26
Compound (SMILES): CCOC(=O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: KRFJPSPAMJNADY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.86, ALogP 2.45, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: AWSROHDFGOQSME-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.83, ALogP 2.5, HBA 5, HBD 2, PSA 83.72, QED 0.76
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)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SQWZNTJOPGXAGA-RQCPJVKZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.09
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)NC[C@H](Cc1ccccc1)C(=O)O
InChIKey: ANVPWEIJDZEDRP-AHFGPNKOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KCZVFDBOUKJFDZ-XKQJLSEDSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.41, ALogP 1.67, HBA 4, HBD 3, PSA 124.01, QED 0.56
Compound (SMILES): NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: PRPNDHHOYWARPB-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.86, ALogP 4.13, HBA 3, HBD 2, PSA 57.94, QED 0.75
Compound (SMILES): CCCCn1nc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccnc21
InChIKey: NLLLHDYGVUXTQW-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 425.5, ALogP 4.66, HBA 7, HBD 1, PSA 94.4, QED 0.39
Compound (SMILES): CCCCn1nc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccnc2c1=O
InChIKey: JBMWVQXHNJGVSW-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.51, ALogP 4.02, HBA 8, HBD 1, PSA 111.47, QED 0.38
Compound (SMILES): CCCCCc1ccc(CNc2cccnc2)cc1
InChIKey: NUZRDXDIRTVLJL-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: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 254.38, ALogP 4.43, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CCCn1nc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccnc21
InChIKey: SXLBZZWNBKTXEL-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.47, ALogP 4.27, HBA 7, HBD 1, PSA 94.4, QED 0.43
Compound (SMILES): CCCCCc1ccc(C(=O)N(C)c2cccnc2)cc1
InChIKey: NOLPMCFMEHRJFY-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: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.39, ALogP 4.09, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: ONPWXUJVJZCKSY-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: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.44, ALogP 5.24, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCCCCCCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: QIODTOXMQFMJNV-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: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.5, ALogP 6.02, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: FGCJHEWQIHNJMD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
InChIKey: KDUNTCRUGVWFII-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.51, ALogP 4.21, HBA 5, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: FQQLBASJCCLALD-LPYMAVHISA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 490.49, ALogP 4.59, HBA 5, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc(O)c2)C1=O
InChIKey: YXVHUHQXKFZUFQ-WJDWOHSUSA-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 401.87, ALogP 4.59, HBA 6, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): CC1(C)CC2=C3C=C[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O
InChIKey: VFKZTCQVCJGPGF-GWKIZSTFSA-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.45, ALogP 4.36, HBA 2, HBD 1, PSA 37.3, QED 0.72