jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(CO)(CCc1ccc(Oc2ccc(Cc3ccc(F)cc3)cc2)cc1)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3133704
- Molecule type: Small molecule
- Molecular weight: 475.45
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 122.24
- LogP: 3.94
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
- Properties:
- ChEMBL ID: CHEMBL3133594
- Molecule type: Small molecule
- Molecular weight: 448.41
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.27
- LogP: 3.17
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KM12 cells assessed as inhibition of cell growth measured after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: KM12
- Target name: KM12
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2CN1Cc1cccc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL4866306
- Molecule type: Unknown
- Molecular weight: 467.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 146; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(Cc3cccc(F)c3F)C4(C)C)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4856835
- Molecule type: Unknown
- Molecular weight: 480.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.5
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity at 100 uM by secreted alkaline phosphatase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1nc(N)nc(C)c1I
- Properties:
- ChEMBL ID: CHEMBL4435849
- Molecule type: Unknown
- Molecular weight: 305.16
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.8
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCNc1cc(Cl)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL1884808
- Molecule type: Small molecule
- Molecular weight: 200.67
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 1.92
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: [3H]-Dopamine uptake inhibition in rat caudate putamen
- Assay organism: Rattus norvegicus
- Assay tissue: Caudate-putamen
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1F)C2
- Properties:
- ChEMBL ID: CHEMBL3084869
- Molecule type: Small molecule
- Molecular weight: 325.43
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL3084910
- Molecule type: Small molecule
- Molecular weight: 341.88
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: T98G
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5198222
- Molecular weight: 299.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.85

## 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: COC(=O)c1cn(C)c2ccc(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4876917
- Molecule type: Unknown
- Molecular weight: 265.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
- Properties:
- ChEMBL ID: CHEMBL37035
- Molecule type: Small molecule
- Molecular weight: 528.66
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 133.31
- LogP: 3.04
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 166; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
- Properties:
- ChEMBL ID: CHEMBL37836
- Molecule type: Small molecule
- Molecular weight: 454.53
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 142.54
- LogP: 1.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Klebsiella pneumoniae ARC1865 at 100 uM
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)ccc34)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3290769
- Molecule type: Small molecule
- Molecular weight: 403.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.02
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.7

## 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccccc34)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3290766
- Molecule type: Small molecule
- Molecular weight: 385.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.02
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against dopamine receptor from P4 fractions of caudate nucleus (calf brain), using [3H]ADTN as the radioligand at a concentration of 0.5 nM
- Target name: Dopamine receptor
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCN1Cc2cccc3c2[C@H](Cc2ccc(O)c(O)c2-3)C1
- Properties:
- ChEMBL ID: CHEMBL356035
- Molecule type: Small molecule
- Molecular weight: 295.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCCN1Cc2cccc3c2[C@@H](Cc2ccc(O)c(O)c2-3)C1
- Properties:
- ChEMBL ID: CHEMBL148829
- Molecule type: Small molecule
- Molecular weight: 295.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1
- Properties:
- ChEMBL ID: CHEMBL1801425
- Molecule type: Small molecule
- Molecular weight: 444.43
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.73
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## 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: CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1801049
- Molecule type: Small molecule
- Molecular weight: 435.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.16
- LogP: 3.09
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4 from human U937 cells
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/OCC(CN2CCOCC2)OC(=O)c2ccccc2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL569623
- Molecule type: Small molecule
- Molecular weight: 482.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 78.82
- LogP: 3.92
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3620; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/OCC(O)CN2CCOCC2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL570124
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 72.75
- LogP: 2.06
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC BAA-44 assessed as cell death at 0.5 uM incubated for 15 to 120 mins in dark followed by blue light illumination post compound washout
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CCCC(=O)NC(=O)c1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cncn1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2326204
- Molecule type: Unknown
- Molecular weight: 2924.4
- Heavy atoms: 212
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 31
- TPSA: 976.55
- LogP: -0.82
- Rotatable bonds: 67
- Ring count: 17
- Aromatic rings: 9
- Formal charge: 3
- Fraction Csp3: 0.47
- QED: 0.01

## 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: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2326207
- Molecule type: Unknown
- Molecular weight: 1666.96
- Heavy atoms: 123
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 15
- TPSA: 473.88
- LogP: 7.58
- Rotatable bonds: 31
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGF-induced KDR phosphorylation in mouse 3T3 cells
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL403706
- Molecule type: Small molecule
- Molecular weight: 455.44
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.32
- LogP: 4.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2
- Properties:
- ChEMBL ID: CHEMBL259013
- Molecule type: Small molecule
- Molecular weight: 441.42
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.32
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to CKAP4 in human A549 cells lysates grown on SILAC media at 10 uM incubated for 1 hr by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Cytoskeleton-associated protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4438535
- Molecule type: Unknown
- Molecular weight: 490.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## 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: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4449005
- Molecule type: Unknown
- Molecular weight: 508.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum CSL-2 harboring DHFR NRNL haplotype C59R/S108N/I164L triple mutant infected in human erythrocytes by microdilution radioisotope method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(OCCCOc2ccc(-c3c(N)nc(N)nc3CC)cc2)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4460601
- Molecule type: Unknown
- Molecular weight: 573.53
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 174.1
- LogP: 4.75
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1
- Properties:
- ChEMBL ID: CHEMBL4442735
- Molecule type: Unknown
- Molecular weight: 424.51
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 174.1
- LogP: 2.24
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 by fluorescence assay
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCC1=CCN(CCCc2ccc3ccccc3c2)C1=O)NO
- Properties:
- ChEMBL ID: CHEMBL1668018
- Molecule type: Small molecule
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 2.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.22