jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
- Assay organism: Human immunodeficiency virus 1
- Target name: Protein Rev
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)Cc2ccccc2)cn1
- Properties:
- ChEMBL ID: CHEMBL1549136
- Molecule type: Small molecule
- Molecular weight: 242.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.89

## 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 IC50; relation >; value 25171; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCCC2)c(NC(=O)c2ccc(Br)o2)c1
- Properties:
- ChEMBL ID: CHEMBL1419027
- Molecule type: Small molecule
- Molecular weight: 365.23
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.71
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)C1(C45c6ccccc6N[C@@H]4N4C(=O)[C@]6([C@@H](C)O)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
- Properties:
- ChEMBL ID: CHEMBL4645085
- Molecule type: Unknown
- Molecular weight: 740.91
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 165.99
- LogP: 1.08
- Rotatable bonds: 3
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## 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: CCC1(SC)C(=O)N2[C@H]3N(C)c4ccccc4C3(C34c5ccccc5N(C)[C@@H]3N3C(=O)C(SC)([C@@H](C)O)N(C)C(=O)C3(SC)[C@H]4O)[C@H](O)C2(SC)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL4632683
- Molecule type: Unknown
- Molecular weight: 829.11
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 148.41
- LogP: 1.79
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL99219
- Molecule type: Small molecule
- Molecular weight: 667.76
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 177.17
- LogP: 3.09
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4ccc5c(C(=O)O)cccc54)cc3)CC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL100351
- Molecule type: Small molecule
- Molecular weight: 642.76
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 178.27
- LogP: 3.13
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV RNA replication by replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(C(=O)O)ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12
- Properties:
- ChEMBL ID: CHEMBL213819
- Molecule type: Small molecule
- Molecular weight: 367.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 4.58
- Rotatable bonds: 4
- 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 = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccoc2)n(C2CCCC2)c2cc(C(=O)O)ccc12
- Properties:
- ChEMBL ID: CHEMBL1789968
- Molecule type: Small molecule
- Molecular weight: 309.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.37
- LogP: 5.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1299 cells expressing NfsA of Escherichia coli assessed as cell growth inhibition measured after 4 hrs
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(C(=O)c2cc(N(CCBr)CCBr)c(S(=O)(=O)CC)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL5398625
- Molecular weight: 584.33
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 104.07
- LogP: 2.76
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 552; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CCN1CCN(C(=O)c2cc(N(CCBr)CCBr)c(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL5413266
- Molecular weight: 570.3
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 104.07
- LogP: 2.37
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GABA-A alpha2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Gamma-aminobutyric acid receptor subunit alpha-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL52030
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.66
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
- Properties:
- ChEMBL ID: CHEMBL1077391
- Molecule type: Small molecule
- Molecular weight: 292.13
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780 cells incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C1C(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)=C(N)NC2SC=CN21
- Properties:
- ChEMBL ID: CHEMBL5207360
- Molecular weight: 496.6
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.3
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: NC1=C(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)C(c2ccc([N+](=O)[O-])cc2)N2C=CSC2N1
- Properties:
- ChEMBL ID: CHEMBL5189531
- Molecular weight: 511.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.21
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Phospholipase D2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)N1
- Properties:
- ChEMBL ID: CHEMBL5092677
- Molecule type: Unknown
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.37
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5078848
- Molecule type: Unknown
- Molecular weight: 396.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Co-adjuvanticity in MPLA/OVA-immunized BALB/c mouse assessed as increase in ovalbumin specific IgG production at 50 nmol treated on day 0 and 21 measured after 28 days by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc(C)ccc4C)cs3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4867434
- Molecule type: Unknown
- Molecular weight: 497.69
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.37
- LogP: 5.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## 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: CCCC#Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1cc(C)ccc1C
- Properties:
- ChEMBL ID: CHEMBL4863684
- Molecule type: Unknown
- Molecular weight: 521.71
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.37
- LogP: 6.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL370870
- Molecule type: Small molecule
- Molecular weight: 431.62
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL357076
- Preferred name: J-113,397
- Molecule type: Small molecule
- Molecular weight: 399.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.4
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293F
- Target name: AP2-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
- Properties:
- ChEMBL ID: CHEMBL5089410
- Preferred name: PILAVAPADIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 385.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.03
- LogP: 5.16
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1
- Properties:
- ChEMBL ID: CHEMBL5093649
- Molecule type: Unknown
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.14
- LogP: 5.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Methionine aminopeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC[S+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
- Properties:
- ChEMBL ID: CHEMBL378631
- Molecule type: Small molecule
- Molecular weight: 478.64
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.77
- LogP: 3.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NCCO)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
- Properties:
- ChEMBL ID: CHEMBL3798047
- Molecule type: Small molecule
- Molecular weight: 379.34
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.24
- LogP: 2.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as inhibition of cell proliferation measured after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL486627
- Preferred name: DEOXYSHIKONIN
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10500; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: O=C1C=CC(=O)c2c(O)ccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL274056
- Preferred name: NAPHTHAZALIN
- Molecule type: Small molecule
- Molecular weight: 190.15
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 1.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Short transient receptor potential channel 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4060387
- Molecule type: Small molecule
- Molecular weight: 476.96
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.96
- LogP: 5.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 213; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1496110
- Molecule type: Small molecule
- Molecular weight: 398.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.96
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IA
- Label type: binary
- Binary semantics: activity
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC(CO)C(O)[C@H]1OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL300197
- Molecule type: Small molecule
- Molecular weight: 830.89
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 266.83
- LogP: 0.49
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IA; comment Inactive

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC(CO)C(O)[C@H]1OC(C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL299127
- Molecule type: Small molecule
- Molecular weight: 872.97
- Heavy atoms: 63
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 266.83
- LogP: 1.52
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0