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: Antiproliferative activity human HepG2 cells after 72 hrs by cell titer-glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
- Properties:
- ChEMBL ID: CHEMBL4066939
- Molecule type: Small molecule
- Molecular weight: 582.63
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.48
- LogP: 5.24
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1670; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NC3CCN(C)CC3)ncn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4063679
- Molecule type: Small molecule
- Molecular weight: 587.05
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.25
- LogP: 5.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
- Assay cell type: CHO-K1
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C#N)c3c2C1
- Properties:
- ChEMBL ID: CHEMBL71474
- Molecule type: Small molecule
- Molecular weight: 313.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.82
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C(=O)CC)c3c2C1
- Properties:
- ChEMBL ID: CHEMBL70985
- Molecule type: Small molecule
- Molecular weight: 344.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability incubated for 72 hrs by MUH reagent based spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(NCCCCCC(=O)NO)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5563376
- Molecular weight: 316.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.5
- LogP: 2
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52970; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: O=C(CCCCCNC1=CC(=O)c2ccccc2C1=O)NO
- Properties:
- ChEMBL ID: CHEMBL5592000
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.5
- LogP: 1.6
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
- Target name: Dual specificity protein phosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2nc3c(OC)cccc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL446577
- Molecule type: Small molecule
- Molecular weight: 314.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.45
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41900; units nM; pChEMBL 4.38; comment active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(-n2cnnc2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1325709
- Molecule type: Small molecule
- Molecular weight: 445.94
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.7
- LogP: 5.76
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of enzyme-digested low molecular weight collagen level in neonatal HDF cell conditioned media at 20 uM incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NHDF
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5560972
- Molecular weight: 470.53
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 214.02
- LogP: -3.15
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.18

## 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(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5542210
- Molecular weight: 513.6
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 240.04
- LogP: -3.29
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C1\S/C(=N\c2c3ccccc3nc3ccccc23)N(C(C)(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2206115
- Molecule type: Small molecule
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.86
- LogP: 4.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCC(C)N1C(=O)/C(=C/C(=O)OC)S/C1=N\c1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2206116
- Molecule type: Small molecule
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.86
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IA
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro inhibition of 50% cell growth was reported as log of molar concentration for 54 cell lines; Inactive
- Assay organism: Homo sapiens
- Assay cell type: Tumor Cell line
- Target name: Tumor Cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2scnc2c1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL136858
- Molecule type: Small molecule
- Molecular weight: 448.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.95
- LogP: 4.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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 IA; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccnc(NC(=O)c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL137005
- Molecule type: Small molecule
- Molecular weight: 406.88
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 3.19
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas putida MTCC 121 at 10 ug/mL by agar well diffusion method
- Assay organism: Pseudomonas putida
- Target name: Pseudomonas putida
- Target type: ORGANISM
- Target organism: Pseudomonas putida

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(-c2nnc3cc(C)nc(C)n23)c1
- Properties:
- ChEMBL ID: CHEMBL539183
- Molecule type: Small molecule
- Molecular weight: 284.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.54
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## 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: Cc1cc2nnc(-c3ccccc3)n2c(C)n1
- Properties:
- ChEMBL ID: CHEMBL542006
- Molecule type: Small molecule
- Molecular weight: 224.27
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.08
- LogP: 2.41
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PTP1B in CHOK1 cells assessed as increase in phosphorylation of AKT at Ser473 residue at 20 uM measured after 48 hrs by Western blot analysis
- Assay organism: Cricetulus griseus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL151
- Preferred name: LUTEOLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL90568
- Preferred name: DIOSMETIN
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase kinase kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL1939880
- Preferred name: BI 4395
- Molecule type: Small molecule
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.01
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## 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 % Control; relation =; value 85; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4551344
- Preferred name: A-1210227
- Molecule type: Unknown
- Molecular weight: 904.37
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.88
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1-like
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2cc(F)cc(F)c2n1
- Properties:
- ChEMBL ID: CHEMBL4786529
- Molecule type: Unknown
- Molecular weight: 455.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.46
- LogP: 5.21
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## 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 308.8; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4740381
- Molecule type: Unknown
- Molecular weight: 419.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.46
- LogP: 4.93
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ribosome-mediated readthrough activity in rabbit reticulocyte lysate assessed as suppression of G542X mutation after 90 mins by dual luciferase reporter gene assay
- Assay organism: Oryctolagus cuniculus
- Target name: Ribosome
- Target type: SUBCELLULAR

## Reference Molecule A
- Canonical SMILES: C[C@@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2206193
- Molecule type: Small molecule
- Molecular weight: 667.69
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 386.31
- LogP: -8.05
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.1

## 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: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2206187
- Molecule type: Small molecule
- Molecular weight: 653.66
- Heavy atoms: 43
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 386.31
- LogP: -8.44
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Focal adhesion kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1OCC(=O)O)CC[C@](C)(CCCC(C)CCCC(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL570049
- Molecule type: Small molecule
- Molecular weight: 418.62
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 6.79
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.43

## 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: Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@](C)(CCCC(C)CCCC(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL585938
- Molecule type: Small molecule
- Molecular weight: 460.66
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 7.1
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
- Target name: C-C chemokine receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL433232
- Molecule type: Small molecule
- Molecular weight: 576.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CCCCCCN1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL34226
- Molecule type: Small molecule
- Molecular weight: 392.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of [33P]ATP by Scintillation proximity assay
- Assay organism: Homo sapiens
- 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: CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
- Properties:
- ChEMBL ID: CHEMBL3643409
- Molecule type: Small molecule
- Molecular weight: 451.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.68
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 262; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
- Properties:
- ChEMBL ID: CHEMBL3643349
- Molecule type: Small molecule
- Molecular weight: 453.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.91
- LogP: 2.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.69