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: Antagonistic activity at alpha-1A adrenergic receptor (unknown origin) after 10 mins by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3805559
- Molecule type: Small molecule
- Molecular weight: 425.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.6
- LogP: 4.37
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL3805518
- Molecule type: Small molecule
- Molecular weight: 443.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.6
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cell cycle arrest in Homo sapiens (human) MCF12A cells assessed as accumulation at G2/M phase at 100 uM after 72 hr by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF-12A
- Target name: MCF-12A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: Nc1[nH]nc2nc3ccccc3cc12
- Properties:
- ChEMBL ID: CHEMBL1369953
- Molecule type: Small molecule
- Molecular weight: 184.2
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 1.69
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 20S proteasome (unknown origin) using Suc-LLVY-AMC as substrate preincubated for 1 hr followed by substrate addition incubated for 1 hr by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2180709
- Molecule type: Small molecule
- Molecular weight: 543.7
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.67
- LogP: 3.69
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89.06; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2180711
- Molecule type: Small molecule
- Molecular weight: 656.86
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 159.77
- LogP: 4.22
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged human recombinant DNMT3b expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: DNA (cytosine-5)-methyltransferase 3B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL2336409
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.85
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL2106789
- Preferred name: NANAFROCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.9
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (67 to 152 residues) expressed in Escherichia coli preincubated for 10 mins followed by acetylated histone H4 addition after overnight by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)N1N=C(c2ccc(N3C[C@H]4CC[C@@H](C3)O4)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4079312
- Molecule type: Small molecule
- Molecular weight: 464.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.63
- LogP: 3.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## 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 IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CNC(=O)N1N=C(c2ccc(N3CC4(CCS4(=O)=O)C3)cc2)c2cc(-n3nc(C)cc3C)ccc2C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4103582
- Molecule type: Small molecule
- Molecular weight: 532.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.9
- LogP: 3.2
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Metabolic stability in cryopreserved human hepatocytes assessed as N-dealkylation at 1 uM incubated for 4 hrs
- Assay organism: Homo sapiens
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4754847
- Molecule type: Unknown
- Molecular weight: 444.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.55
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: O=C(COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4781380
- Molecule type: Unknown
- Molecular weight: 742.76
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 177.73
- LogP: 1.97
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MOLT-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1O[C@H](CO)C[C@@H]1c1ccc2ccc3cccc4ccc1c2c34
- Properties:
- ChEMBL ID: CHEMBL199589
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 67000; units nM; pChEMBL 4.17
- type AC50; relation =; value 71000; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n(C2CCNO2)cc1F
- Properties:
- ChEMBL ID: CHEMBL123166
- Molecule type: Small molecule
- Molecular weight: 201.16
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.12
- LogP: -0.9
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Ixodes ricinus asparaginyl endopeptidases
- Assay organism: Ixodes ricinus
- Target name: Legumain-like protease
- Target type: SINGLE PROTEIN
- Target organism: Ixodes ricinus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL574306
- Molecule type: Small molecule
- Molecular weight: 720.83
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 203.79
- LogP: 1.27
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.19

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

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

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL572824
- Molecule type: Small molecule
- Molecular weight: 719.84
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 174.25
- LogP: 3.51
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat assessed as hypercalcemic activity at 0.5 mg/kg/day administered for 7 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3746013
- Molecule type: Small molecule
- Molecular weight: 541.78
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.96
- LogP: 5.16
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.34

## 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: CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3747184
- Molecule type: Small molecule
- Molecular weight: 457.66
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.51
- LogP: 4.4
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
- Assay organism: Bos taurus
- Target name: NADH-ubiquinone oxidoreductase chain 1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)O1
- Properties:
- ChEMBL ID: CHEMBL445024
- Preferred name: COROSSOLINE
- Molecule type: Small molecule
- Molecular weight: 580.89
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 8.09
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.07

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
- Properties:
- ChEMBL ID: CHEMBL2269126
- Preferred name: (17R,18R,21R,22S)-reticulation-1
- Molecule type: Small molecule
- Molecular weight: 592.95
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 9.9
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-stimulated TNFalpha production in BALB/c mouse peritoneal macrophages by ELISA
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage cell
- Target name: Peritoneal macrophage cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(OC)cc4)CC3)nc(N)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL283638
- Molecule type: Small molecule
- Molecular weight: 432.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.57
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2cc(C3CCN(C(C)=O)CC3)nc(N)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL28158
- Molecule type: Small molecule
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.34
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human MOR expressed in CHO-FlpIn cell membranes assessed as inhibition of DAMGO-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCN1C(=O)c4cccc5c(N)ccc(c45)C1=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL3746169
- Molecule type: Small molecule
- Molecular weight: 735.88
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 163.53
- LogP: 4.05
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 13.49; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNC(=O)[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(C)[C@@H]5C7)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL3747555
- Molecule type: Small molecule
- Molecular weight: 1109.44
- Heavy atoms: 78
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 215.12
- LogP: 8.57
- Rotatable bonds: 21
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.55
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration of the compound to inhibit HIV-1 mutant Y188L replication in HIV-infected MT-4 cells
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Nc2nc(N)cc(Cc3c(Cl)cccc3Cl)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL74239
- Molecule type: Small molecule
- Molecular weight: 370.24
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.62
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL305803
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.83
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viability at 50 ug/ml after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCn1c2cccc3cccc(c32)n2cnnc12
- Properties:
- ChEMBL ID: CHEMBL4094758
- Molecule type: Small molecule
- Molecular weight: 292.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.12
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Fc1cccc(Cn2c3cccc4cccc(c43)n3cnnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4076421
- Molecule type: Small molecule
- Molecular weight: 316.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.12
- LogP: 4.02
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in transcriptional activity of human PPARgamma ligand binding domain expressed in human Hep G2 cells co-transfected with Gal4-DBD by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL522936
- Molecule type: Small molecule
- Molecular weight: 318.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## 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: O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL191275
- Molecule type: Small molecule
- Molecular weight: 318.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1