jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuromedin-U receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4103826
- Molecule type: Small molecule
- Molecular weight: 2028.48
- Heavy atoms: 145
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 24
- TPSA: 745.86
- LogP: -1.84
- Rotatable bonds: 69
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4071009
- Molecule type: Small molecule
- Molecular weight: 1512.96
- Heavy atoms: 109
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 454.91
- LogP: 4.59
- Rotatable bonds: 50
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 22Rv1 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCCNc1nccc2c3ccccc3n(CCCc3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL1277096
- Molecule type: Small molecule
- Molecular weight: 400.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.87
- LogP: 5.75
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11500; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: NCCCCCCNC(=O)c1nccc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1277909
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.97
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1OO
- Properties:
- ChEMBL ID: CHEMBL1928371
- Preferred name: KLYSIMPLEXIN D
- Molecule type: Small molecule
- Molecular weight: 482.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.52
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.25

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]32)[C@](C)(OC(C)=O)CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1097090
- Preferred name: KLYSIMPLEXIN E
- Molecule type: Small molecule
- Molecular weight: 438.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DNA
- Target type: NUCLEIC-ACID
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(CNC(=O)CC(=O)NCc5nc6ccc(-c7nc8ccc(C(=O)NCCCN(C)C)cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4226701
- Molecule type: Small molecule
- Molecular weight: 850.99
- Heavy atoms: 63
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 237.6
- LogP: 4.21
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.05

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2C(=O)/C(=N\C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4174072
- Molecule type: Small molecule
- Molecular weight: 481.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.16
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: O=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1N1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2153014
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.26
- LogP: 4.73
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CN(CCCCCN(C)c1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2153022
- Molecule type: Small molecule
- Molecular weight: 517.68
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.26
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K alpha
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL467395
- Molecule type: Small molecule
- Molecular weight: 395.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 3.44
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 636; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CC1(C)Cc2nc(N3CCOc4ccc(-c5cnc[nH]5)cc43)sc2C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL467553
- Molecule type: Small molecule
- Molecular weight: 381.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis CECT 232 upto 40 ug/mL by disk diffusion test
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6(O)Oc7cc8c(c(C)c7O[C@@]56C)[C@@H]5Oc6cc7c(c(C)c6O[C@@H]5C5[C@@]8(C)CC[C@@]6(C)[C@@H]8C[C@](C)(C(=O)OC)CC[C@]8(C)CC[C@]56C)CCC5[C@@]7(C)CC[C@@]6(C)[C@H]7[C@](C)(CCC[C@@]7(C)C(=O)OC)CC[C@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL485849
- Preferred name: TRISCUTIN B
- Molecule type: Small molecule
- Molecular weight: 1395.95
- Heavy atoms: 102
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 153.12
- LogP: 19.25
- Rotatable bonds: 3
- Ring count: 17
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.23

## 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: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6(O)Oc7c(cc8c(c7C)[C@H]7Oc9c(cc%10c(c9C)CCC9[C@@]%10(C)CC[C@@]%10(C)[C@@H]%11C[C@](C)(C(=O)OC)CC[C@]%11(C)CC[C@]9%10C)O[C@H]7C7[C@@]8(C)CC[C@@]8(C)[C@@H]9C[C@](C)(C(=O)OC)CC[C@]9(C)CC[C@]78C)O[C@@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL449384
- Preferred name: TRICUTIN A
- Molecule type: Small molecule
- Molecular weight: 1395.95
- Heavy atoms: 102
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 153.12
- LogP: 19.25
- Rotatable bonds: 3
- Ring count: 17
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase 33
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1-c1nc2ccccc2[nH]c1=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL2204238
- Molecule type: Small molecule
- Molecular weight: 431.4
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.08
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(Cl)ccc1-c1nc2ccccc2[nH]c1=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL2204240
- Molecule type: Small molecule
- Molecular weight: 381.84
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.85
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium bovis BCG at 0.01 to 5 ug/ml after 14 days by spot-culture growth inhibition assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CSCSSc1cccc[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL559906
- Molecule type: Small molecule
- Molecular weight: 219.36
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 26.94
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## 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: CSSc1cccc[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL538132
- Molecule type: Small molecule
- Molecular weight: 173.26
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.94
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SF-188
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL280986
- Molecule type: Small molecule
- Molecular weight: 460.74
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.42

## 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 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL49378
- Molecule type: Small molecule
- Molecular weight: 672.05
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.31
- LogP: 5.88
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells assessed as reduction in cell growth measured after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccs1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4444174
- Molecule type: Unknown
- Molecular weight: 435.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.74
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18760; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4526467
- Molecule type: Unknown
- Molecular weight: 382.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.98
- LogP: 2.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL-6 production in recombinant human IL-1 beta induced A549 cells preincubated with compound for 1 hr followed by IL-1 beta addition and measured after 20 hrs by MSD assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5612987
- Molecular weight: 450.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 6.81
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## 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 307; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5614066
- Molecular weight: 374.53
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 5.59
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human CCR2 receptor
- Assay organism: Homo sapiens
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL258204
- Molecule type: Small molecule
- Molecular weight: 556.53
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.8
- LogP: 5.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL255302
- Molecule type: Small molecule
- Molecular weight: 568.64
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.67
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human DU145 cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1Cl)[C@@H]1CCC(=O)N1Cc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4646251
- Molecule type: Unknown
- Molecular weight: 377.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## 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: COc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4645608
- Molecule type: Unknown
- Molecular weight: 264.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 0.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC3 using HDAC substrate incubated for 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5417235
- Molecular weight: 509.35
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 142
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40.36; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3621988
- Preferred name: TUCIDINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 390.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.08