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 against human A431 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
- Properties:
- ChEMBL ID: CHEMBL4794670
- Molecule type: Unknown
- Molecular weight: 647.07
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 165.41
- LogP: 5.33
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19910; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
- Properties:
- ChEMBL ID: CHEMBL4793338
- Molecule type: Unknown
- Molecular weight: 526.92
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 156.18
- LogP: 3.36
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human histamine H3 receptor
- Assay organism: Homo sapiens
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL3417585
- Molecule type: Small molecule
- Molecular weight: 327.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 2.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1
- Properties:
- ChEMBL ID: CHEMBL3417504
- Molecule type: Small molecule
- Molecular weight: 327.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 2.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Rmax
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells assessed as GABA-induced maximum response incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay relative to GABA
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-1/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(CC(=O)O)CSC(N)=N1
- Properties:
- ChEMBL ID: CHEMBL4566832
- Molecule type: Unknown
- Molecular weight: 174.22
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.68
- LogP: 0.28
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- 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 Rmax; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@@H]1CCNC1
- Properties:
- ChEMBL ID: CHEMBL349005
- Molecule type: Small molecule
- Molecular weight: 129.16
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 0.07
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TLR2/TLR1 in mouse Macrophage cell line
- Assay organism: Mus musculus
- Assay cell type: Macrophage cell line
- Target name: Toll-like receptor 1/2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5275357
- Molecular weight: 957.31
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 157.02
- LogP: 8.92
- Rotatable bonds: 28
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5281226
- Molecular weight: 905.15
- Heavy atoms: 67
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 157.02
- LogP: 6.56
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(Sc2ccc(C(=O)NO)cc2)nnc1-c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4537736
- Molecule type: Unknown
- Molecular weight: 332.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26600; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(Cn2nnnc2-c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4448410
- Molecule type: Unknown
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.93
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells after 24 hrs by flow cytometry in presence of p38 MAPK inhibitor SB203580 (Rvb = 15.1 +/- 3.8%)
- 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: COc1ccc(C(=O)OC2=C(C(C)C)C(=O)C3=C(C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H]3OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2204430
- Molecule type: Small molecule
- Molecular weight: 524.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.45

## 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)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccccc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425660
- Molecule type: Small molecule
- Molecular weight: 598.69
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 113.04
- LogP: 6.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLM13 cells assessed as decrease in cell viability after 48 hrs by MTT assay
- 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: CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3688339
- Molecule type: Small molecule
- Molecular weight: 487.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.35
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.5; units nM; pChEMBL 7.76

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12
- Properties:
- ChEMBL ID: CHEMBL3672295
- Molecule type: Small molecule
- Molecular weight: 364.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.11
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as increase in cleaved caspase-3 level at 3 to 12 uM measured after 24 to 72 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(c1ccccc1OC)Oc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL4787889
- Molecule type: Unknown
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## 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: COc1ccccc1C1Oc2ccccc2-c2cc(OCc3ccccc3)c(OCc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL4741496
- Molecule type: Unknown
- Molecular weight: 500.59
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 8
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as ROS scavenging by measuring reduction in xanthine/bovine-derived xanthine oxidase-mediated superoxide production upto 100 uM incubated for 30 mins by WST-1 based assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5410142
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.22
- LogP: 3.21
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## 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: Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL5419067
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Listeriolysin regulatory protein
- Target type: SINGLE PROTEIN
- Target organism: Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)

## Reference Molecule A
- Canonical SMILES: CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SCC2C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL4213989
- Molecule type: Small molecule
- Molecular weight: 416.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.54
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## 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
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
- Properties:
- ChEMBL ID: CHEMBL1204537
- Molecule type: Small molecule
- Molecular weight: 377.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.3
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TLR8 in human PBMC cells assessed as induction of IL-12p40 production incubated for 16 hrs by immunoassay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Toll-like receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCn1cc(-c2ccc(F)cc2)nc1N.Cl
- Properties:
- ChEMBL ID: CHEMBL4789165
- Molecule type: Unknown
- Molecular weight: 283.78
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.84
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.85

## 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: CCCCCn1c(N)nc2c(C)cccc21
- Properties:
- ChEMBL ID: CHEMBL3326930
- Molecule type: Small molecule
- Molecular weight: 217.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.84
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neuromedin-U receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3759408
- Molecule type: Small molecule
- Molecular weight: 1380.76
- Heavy atoms: 96
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 17
- TPSA: 518.21
- LogP: -2.67
- Rotatable bonds: 46
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 162.18; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)CNCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3759206
- Molecule type: Small molecule
- Molecular weight: 1371.79
- Heavy atoms: 98
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 14
- TPSA: 475.12
- LogP: 1.39
- Rotatable bonds: 50
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse J774 cells assessed as reduction in cell viability at 64 uM incubated for 2 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [C-]#[N+]c1ccc(/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3612396
- Molecule type: Small molecule
- Molecular weight: 205.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 4.36
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: [C-]#[N+]c1ccccc1/C=C/c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3612377
- Molecule type: Small molecule
- Molecular weight: 223.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 4.36
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RNA-dependent DNA polymerase activity of wild-type Human immunodeficiency virus 1 subtype B reverse transcriptase by filter-based filtration assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 175; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli BL21 DE3 after 4 to 6 hrs by GFP reporter gene assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(Br)cc1)N[C@H]1CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL575294
- Molecule type: Small molecule
- Molecular weight: 298.14
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 1.42
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16400; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCCN1C(=O)C=CC1=O)Nc1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3421667
- Molecule type: Small molecule
- Molecular weight: 595.2
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 135.92
- LogP: 3.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.11