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: Fluorescence Polarization Assay: Bcl-2 and Bcl-xL Inhibition: Fluorescein labeled BIM (81-106), BAK (72-87), and BID (79-99) peptides, named as Flu-BIM, Flu-BAK, and Flu-BID, respectively, were used as the fluorescent probes in FP assays for Bcl-2, Bcl-xL, and Md-1, respectively. By monitoring the total fluorescence polarization values of mixtures composed of fluorescent probes at fixed concentrations and proteins with increasing concentrations up to the full saturation, the Kd values of Flu-BIM to Bcl-2, Flu-BAK to Bcl-xL and Flu-BID to Md-1 were determined to be 0.55±0.15, 4.4±0.8 and 6.9±0.9 nM, respectively. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of Flu-BIM, or 2 nM of Flu-BAK or 2 nM of Flu-BID and increasing concentrations of Bcl-2, or Bcl-xL, or Md-1 were added to a final volume of 125 μl in the assay buffer (100 mM potassium phosphate, pH 7.5, 100 μg/ml bovine γ-globulin, 0.02% sodium azide, Invitrogen, with 0.01% Triton X-100 and 4% DMSO). Plates were mixed and incubated at room temperature for 1 hour with gentle shaking to assure equilibrium. The polarization values in millipolarization units (mP) were measured at an excitation wavelength of 485 nm and an emission wavelength of 530 nm.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5925473
- Molecular weight: 877.46
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 168.79
- LogP: 9.77
- Rotatable bonds: 13
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62; comment 979845

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5846384
- Molecular weight: 767.31
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 150.77
- LogP: 7.97
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human Mu opioid receptor
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL320882
- Molecule type: Small molecule
- Molecular weight: 391.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.7

## 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 Ki; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: O=C1C(c2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL184811
- Molecule type: Small molecule
- Molecular weight: 429.39
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 5.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCn1c(=O)[nH]c2ccc(-c3cc(F)cc(C#N)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL188220
- Molecule type: Small molecule
- Molecular weight: 323.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 61.58
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: N#Cc1cc(F)cc(-c2ccc3nc(O)n(-c4ccccc4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL370891
- Molecule type: Small molecule
- Molecular weight: 329.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.84
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human T47D cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
- Properties:
- ChEMBL ID: CHEMBL1765463
- Molecule type: Small molecule
- Molecular weight: 422.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.66
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1
- Properties:
- ChEMBL ID: CHEMBL1765464
- Molecule type: Small molecule
- Molecular weight: 432.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.28
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against in mouse J774.A1 cells assessed as downregulation of IL-4 stimulated arginase activity at 1 uM incubated for 48 hrs by absorbance based assay
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: J774.A1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
- Properties:
- ChEMBL ID: CHEMBL4173075
- Molecule type: Small molecule
- Molecular weight: 383.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.39
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.88

## 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)COc1sc(S(C)(=O)=O)c2c1CC(F)(F)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL5433224
- Molecular weight: 326.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.6
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosomal preparations
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3=O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL416703
- Molecule type: Small molecule
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccccc1N1CCN(Cc2ccccc2CN2CCCCC2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL10105
- Molecule type: Small molecule
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of Akt phosphorylation in human U251MG cells at 5 uM after 0.5 to 24 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL3628030
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## 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: C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL2062868
- Molecule type: Small molecule
- Molecular weight: 434.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WI-38 cells assessed as inhibition of cell growth incubated for 2 to 4 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5411462
- Molecular weight: 379.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.32
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33230; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: Oc1cccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)c1O
- Properties:
- ChEMBL ID: CHEMBL5401495
- Molecular weight: 351.39
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.32
- LogP: 3.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human L02 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC(Oc2nc(Nc3cnn(C)c3)nc3ccsc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5171318
- Molecular weight: 384.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.17
- LogP: 2.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8920; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc3[nH]ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5198920
- Molecular weight: 493.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.85
- LogP: 3.26
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant CYP1A1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as substrate after 10 mins in presence of NADP+
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL299613
- Preferred name: 2-METHOXYESTRADIOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 88000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL4101296
- Molecule type: Small molecule
- Molecular weight: 302.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant topoisomerase 2 alpha-mediated relaxation of supercoiled pBR322 plasmid DNA at 50 uM after 60 mins by electrophoretic analysis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(/c1ccccc1)c1ccc(NC(=O)C(C)C)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3824095
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## 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: CC/C(=C(/c1ccc(NC(=O)C(C)C)cc1)c1ccc(OC)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3824284
- Molecule type: Small molecule
- Molecular weight: 415.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 6.36
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 80S ribosome in human HuH7 cells harboring pCMV-truncated human PCSK9 (1 to 152 residues)-proLuc assessed as inhibition of PCSK9 mRNA translation after overnight incubation by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: 80S Ribosome
- Target type: PROTEIN NUCLEIC-ACID COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL4126894
- Molecule type: Small molecule
- Molecular weight: 449.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.83
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: Cc1cnc2c(c1)nnn2-c1ccc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)nc1
- Properties:
- ChEMBL ID: CHEMBL4107559
- Molecule type: Small molecule
- Molecular weight: 448.92
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.72
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NS(=O)(=O)c4ccc(C)cc4)c4ccccc43)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4098080
- Molecule type: Small molecule
- Molecular weight: 696.83
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 122.29
- LogP: 7
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.13

## 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 11510; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4086474
- Molecule type: Small molecule
- Molecular weight: 648.18
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.27
- LogP: 6.86
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
- Assay organism: Cavia porcellus
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COC(=O)CNCC(O)COc1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL31598
- Molecule type: Small molecule
- Molecular weight: 253.3
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.79
- LogP: 0.5
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCOC(=O)CCNCC(O)COc1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL32736
- Molecule type: Small molecule
- Molecular weight: 297.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.02
- LogP: 0.98
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.4