jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human CCRF-CEM cells assessed as effect on total Rb protein level at 5 times IC50 concentration incubated for 24 hrs by western blot assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5276960
- Molecular weight: 530.79
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 9.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.38

## 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@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3774938
- Molecule type: Small molecule
- Molecular weight: 530.79
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 9.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Adenosylhomocysteinase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2051968
- Molecule type: Small molecule
- Molecular weight: 267.22
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)/C(=C/F)O1
- Properties:
- ChEMBL ID: CHEMBL3349335
- Molecule type: Small molecule
- Molecular weight: 251.22
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.08
- LogP: 0.5
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
- Assay organism: Homo sapiens
- Assay cell type: H4
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL385554
- Molecule type: Small molecule
- Molecular weight: 540.13
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.37
- LogP: 8.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL247692
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.46
- LogP: 6.01
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of renin in human plasma by radioimmunoassay
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1
- Properties:
- ChEMBL ID: CHEMBL3907708
- Molecule type: Small molecule
- Molecular weight: 471.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.59
- LogP: 3.23
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.35; units nM; pChEMBL 9.46
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
- Properties:
- ChEMBL ID: CHEMBL3958809
- Molecule type: Small molecule
- Molecular weight: 518.7
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.92
- LogP: 2.16
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry
- Assay organism: Homo sapiens
- Assay cell type: CCF-STTG1
- Target name: Cystine/glutamate transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3629574
- Molecule type: Small molecule
- Molecular weight: 645.2
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.17
- LogP: 3.95
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.28

## 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)Oc1ccc(C(=O)CF)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3629577
- Molecule type: Small molecule
- Molecular weight: 607.08
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 93.97
- LogP: 4.7
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A875 cells incubated for 72 hrs in presence of 2 ng/mL TNF-alpha by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A875
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)OC)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3609316
- Molecule type: Small molecule
- Molecular weight: 1519.77
- Heavy atoms: 111
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 382.76
- LogP: 4.38
- Rotatable bonds: 14
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.07

## 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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@H](CCCCOc4ccc(cc4)C[C@@H](C(=O)O)NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]1C2)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3609324
- Molecule type: Small molecule
- Molecular weight: 1558.95
- Heavy atoms: 112
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 358.28
- LogP: 6.72
- Rotatable bonds: 16
- Ring count: 13
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nuclear receptor ROR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL497207
- Molecule type: Small molecule
- Molecular weight: 402.66
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL497834
- Molecule type: Small molecule
- Molecular weight: 402.66
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its binding affinity against opioid receptor delta using [3H]DPDPE as radioligand.
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL20999
- Molecule type: Protein
- Molecular weight: 937.13
- Heavy atoms: 66
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 329.92
- LogP: 0.33
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.12; units nM; pChEMBL 9.92

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL278542
- Molecule type: Protein
- Molecular weight: 955.17
- Heavy atoms: 66
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 329.92
- LogP: -0.11
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of [gamma33P-ATP] by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
- Properties:
- ChEMBL ID: CHEMBL1236620
- Molecule type: Small molecule
- Molecular weight: 338.19
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.04
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4783398
- Molecule type: Unknown
- Molecular weight: 487.91
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.89
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of heme oxygenase 1 in human MOLM13 cells at 20 uM after 6 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL441260
- Preferred name: DEHYDROLEUCODIN
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.34
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## 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=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C/CC[C@]1(C)O[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4580487
- Molecule type: Unknown
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli by agar dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL505341
- Preferred name: PESCAPREIN XI
- Molecule type: Small molecule
- Molecular weight: 1367.67
- Heavy atoms: 96
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 25
- TPSA: 339.11
- LogP: 7.21
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.02

## 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: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL452028
- Preferred name: PESCAPREIN XV
- Molecule type: Small molecule
- Molecular weight: 1381.7
- Heavy atoms: 97
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 25
- TPSA: 339.11
- LogP: 7.6
- Rotatable bonds: 26
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)C(=O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5202526
- Molecular weight: 820.84
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 140.83
- LogP: 3.49
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 570; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccccc3)CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5187100
- Molecular weight: 754.84
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.6
- LogP: 3.2
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- 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: COc1ncc(-c2ccc3ncc(C)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4276933
- Molecule type: Small molecule
- Molecular weight: 458.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.66
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.9; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4287809
- Molecule type: Small molecule
- Molecular weight: 426.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.66
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6J mouse assessed as weight loss at 1 mg/kg, sc administered every 3 days for a cycle of 3 injections
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)CCCNC(=O)c5cccc(C(=O)O)c5)n(C)c4)n(C)c3)n(C)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2430762
- Molecule type: Unknown
- Molecular weight: 1399.5
- Heavy atoms: 102
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 425.86
- LogP: 3.53
- Rotatable bonds: 30
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.03

## 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: CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@@H](N)CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2165462
- Molecule type: Small molecule
- Molecular weight: 1357.46
- Heavy atoms: 99
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 422.78
- LogP: 3.35
- Rotatable bonds: 29
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0