jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3628322
- Molecule type: Small molecule
- Molecular weight: 626.78
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 161.38
- LogP: 2.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8670; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CCCCCCCCSSCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3628320
- Molecule type: Small molecule
- Molecular weight: 628.9
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.7
- LogP: 3.89
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell growth inhibition by CCK-8 colorimetric assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Br)cc1)c1cc(=O)c2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL5401595
- Molecular weight: 344.16
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24290; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1ccc2oc(C(=O)Nc3cc(Cl)ccc3C)cc(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL5419789
- Molecular weight: 327.77
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 harboring Env M434I/I595F double mutant infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4761836
- Molecule type: Unknown
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL3301620
- Preferred name: TEMSAVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 473.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 126.31
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c mouse allografted with mouse CT26 cells assessed as change in body weight at 100 mg/kg, po bid for 14 days starting 8 days post inoculation measured thrice per week
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=S1(=O)NCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4589417
- Molecule type: Unknown
- Molecular weight: 464.28
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.98
- LogP: 0.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL3545369
- Preferred name: EPACADOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 438.24
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 167.76
- LogP: 0.42
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1
- Properties:
- ChEMBL ID: CHEMBL3600729
- Molecule type: Small molecule
- Molecular weight: 338.25
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 1.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
- Properties:
- ChEMBL ID: CHEMBL3600726
- Molecule type: Small molecule
- Molecular weight: 301.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 1.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Myc proto-oncogene protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4517903
- Molecule type: Unknown
- Molecular weight: 461.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.08
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1cccc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4517761
- Molecule type: Unknown
- Molecular weight: 367.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 108.71
- LogP: 1.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 3 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Hematopoietic prostaglandin D synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4758395
- Molecule type: Unknown
- Molecular weight: 1048.16
- Heavy atoms: 76
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 240.91
- LogP: 3.74
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4762935
- Molecule type: Unknown
- Molecular weight: 1034.14
- Heavy atoms: 75
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 17
- TPSA: 249.7
- LogP: 3.39
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PIP5K1alpha protein expression in human PC3 cells assessed as reduction in AKT phosphorylation at Ser473 residues at 50 uM incubated for 48 hrs by immunoblot analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL779
- Preferred name: TADALAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 389.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.87
- LogP: 2.21
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1771115
- Molecule type: Small molecule
- Molecular weight: 345.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.69
- LogP: 2.46
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL1928382
- Molecule type: Small molecule
- Molecular weight: 329.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.54
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL1928380
- Molecule type: Small molecule
- Molecular weight: 315.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.54
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of paclitaxel-induced p21 expression in human IGROV1 cells at 10 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: IGROV-1
- Target name: IGROV-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCC(=O)NCc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1683756
- Molecule type: Small molecule
- Molecular weight: 350.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.42
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: NCc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL1683768
- Molecule type: Small molecule
- Molecular weight: 283.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.32
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity for Corticotropin releasing factor receptor 1
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Br)c(-n2c(O)nc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL10279
- Molecule type: Small molecule
- Molecular weight: 509.28
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.29
- LogP: 5.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 202; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
- Properties:
- ChEMBL ID: CHEMBL10504
- Molecule type: Small molecule
- Molecular weight: 463.38
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.19
- LogP: 3.5
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(OC)CCNCC5)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3908326
- Molecule type: Small molecule
- Molecular weight: 528.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.56
- LogP: 4.83
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7244.36; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3927733
- Molecule type: Small molecule
- Molecular weight: 431.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.19
- LogP: 2.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL3330409
- Molecule type: Small molecule
- Molecular weight: 477.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.18
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
- Properties:
- ChEMBL ID: CHEMBL259084
- Preferred name: MLN-8054
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 476.87
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.47
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity for Alpha-1 adrenergic receptor against norepinephrine in rat vas deferences
- Assay organism: Rattus norvegicus
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(NCCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL155341
- Molecule type: Small molecule
- Molecular weight: 427.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.74
- LogP: 3.57
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6.76; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: COc1cc2nc(NCCNC(=O)c3ccco3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL154980
- Molecule type: Small molecule
- Molecular weight: 357.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 124.53
- LogP: 1.66
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.28