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 HT-29 cells assessed inhibition of cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)NCC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCOc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5416193
- Molecular weight: 605.6
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.94
- LogP: 5.52
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)NCC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@@H](N)COc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5434724
- Molecular weight: 620.62
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.96
- LogP: 4.46
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at native AMPA receptor assessed as antagonism of (S)-5-fluoriwillardiine-induced depolarization of neonatal rat spinal cord motorneurones
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL379442
- Molecule type: Small molecule
- Molecular weight: 339.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 144.62
- LogP: -0.77
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 71400; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O
- Properties:
- ChEMBL ID: CHEMBL373428
- Molecule type: Small molecule
- Molecular weight: 353.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 144.62
- LogP: -0.46
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro contractile activity was measured in the rabbit duodenum preparation
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL26966
- Molecule type: Small molecule
- Molecular weight: 729.95
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 165.84
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 47.86; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
- Properties:
- ChEMBL ID: CHEMBL297168
- Molecule type: Small molecule
- Molecular weight: 711.93
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 131.45
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [Phe13,125I]Tyr19]-MCH from human MCHR1 E4Q/A5T double mutant expressed in HEK293 cells by TopCount scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL214957
- Molecule type: Small molecule
- Molecular weight: 482.01
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.59
- LogP: 5.25
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(O)CC1
- Properties:
- ChEMBL ID: CHEMBL3984842
- Molecule type: Small molecule
- Molecular weight: 454.94
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.58
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against cytochrome P450 3A4
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
- Properties:
- ChEMBL ID: CHEMBL283438
- Molecule type: Small molecule
- Molecular weight: 436.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.14
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1360; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
- Properties:
- ChEMBL ID: CHEMBL282156
- Molecule type: Small molecule
- Molecular weight: 438.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.19
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NADPH oxidase-dependent nitric oxide production in mouse BV2 cells
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(CCCc2c(OC)cc(O)c(OC)c2OC)ccc1O
- Properties:
- ChEMBL ID: CHEMBL221098
- Preferred name: VISCOLIN
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 3.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29200; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)[I+]c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL365739
- Preferred name: DIPHENYLENEIODONIUM
- Molecule type: Small molecule
- Molecular weight: 279.1
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: -0.2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human wild-type CFTR stably expressed in rat FRT cells assessed as increase in apical membrane chloride current incubated for 20 mins by patch-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: FRT
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5418678
- Molecular weight: 418.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.98
- LogP: 4.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 36.2; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5418645
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.27
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL18927
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=NC1CCC(N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL278545
- Molecule type: Small molecule
- Molecular weight: 328.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 168.96
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60/MX2 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HL60/MX2
- Target name: HL60/MX2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 148; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CCOP(=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4246861
- Molecule type: Small molecule
- Molecular weight: 474.59
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.73
- LogP: 3.38
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity measured against [14C]spermidine uptake in murine L1210 cancer cell line
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Cl.NCCCCNCCCCCNCc1c2ccccc2cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL535821
- Molecule type: Small molecule
- Molecular weight: 472.93
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 50.08
- LogP: 5.85
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Cl.Cl.Cl.NCCCCNCCCCNCCc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL556559
- Molecule type: Small molecule
- Molecular weight: 422.87
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 50.08
- LogP: 4.35
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL/LDHA in human BXPC-3 cells assessed as induction of LDHA degradation at 0.3 to 3 uM incubated for 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: von Hippel-Lindau disease tumor suppressor/L-lactate dehydrogenase A chain
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4081890
- Molecule type: Small molecule
- Molecular weight: 570.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.17
- LogP: 5.55
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.24

## 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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCCCC#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(C)(=O)=O)cc3)c2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5399778
- Molecular weight: 1213.6
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 242.88
- LogP: 10.42
- Rotatable bonds: 29
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying concentration of L-tryptophan as substrate by Dixon plot analysis
- Assay organism: Homo sapiens
- Target name: Tryptophan 2,3-dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-n2c1nc1ccc(N3CCOCC3)cc1c2=O
- Properties:
- ChEMBL ID: CHEMBL4584081
- Molecule type: Unknown
- Molecular weight: 333.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.43
- LogP: 1.77
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2360; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4471895
- Molecule type: Unknown
- Molecular weight: 346.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.44
- LogP: 1.68
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Farnesyltransferase
- Assay organism: Homo sapiens
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CS)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL70620
- Molecule type: Small molecule
- Molecular weight: 371.48
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 121.52
- LogP: 0.82
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: N[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL71714
- Molecule type: Small molecule
- Molecular weight: 316.43
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 75.35
- LogP: 2.4
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human telomerase activity at 100 ug/mL by TRAP assay
- Assay organism: Homo sapiens
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1
- Properties:
- ChEMBL ID: CHEMBL450763
- Preferred name: AURASPERONE A
- Molecule type: Small molecule
- Molecular weight: 570.55
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 137.8
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## 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: COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc(O)c5c(=O)cc(C)oc5c4c3OC)c2c1
- Properties:
- ChEMBL ID: CHEMBL451678
- Preferred name: FONSECINONE A
- Molecule type: Small molecule
- Molecular weight: 570.55
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 137.8
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## 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 175.3; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2062277
- Molecule type: Small molecule
- Molecular weight: 629.8
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.28
- LogP: 2.56
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9