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: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
- Assay organism: Rattus norvegicus
- Assay cell type: Sf9
- Target name: Glutamate receptor ionotropic, kainate 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL492630
- Molecule type: Small molecule
- Molecular weight: 255.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.18
- LogP: -0.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL492469
- Molecule type: Small molecule
- Molecular weight: 257.27
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.18
- LogP: -1.3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of telomerase in human HT-29 cells by TRAP assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@@H](n3cc(CNC(=O)Nc4cccc(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5078071
- Molecule type: Unknown
- Molecular weight: 520.53
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 216.32
- LogP: -1.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5081179
- Molecule type: Unknown
- Molecular weight: 503.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 167.63
- LogP: 0.23
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-BR-3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(Cc1ccccc1)c1ccc2cc(C(=O)NCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4778388
- Molecule type: Unknown
- Molecular weight: 639.76
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.55
- LogP: 7.32
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.17
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2730; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2cc(C(=O)NCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4756675
- Molecule type: Unknown
- Molecular weight: 577.69
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.55
- LogP: 6.14
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.22
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological activity was measured against Angiotensin I converting enzyme
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL56923
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.21
- LogP: 1.65
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1995.26; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL299759
- Molecule type: Small molecule
- Molecular weight: 261.28
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.21
- LogP: 0.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive antagonist activity at human RXRB/RXRB expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation at 1 uM by RXRE-dependent luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS7
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4777069
- Molecule type: Unknown
- Molecular weight: 504.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.58
- LogP: 6.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## 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

## Query Molecule B
- Canonical SMILES: CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL115097
- Molecule type: Small molecule
- Molecular weight: 439.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.55
- LogP: 6.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human RD cells assessed as reduction in metabolic activity at >20 uM after 24 hrs by CellTiter-Blue assay
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)[C@@H](O)CNC(=O)Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4579224
- Molecule type: Unknown
- Molecular weight: 559.62
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.42
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.14

## 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: O=C(Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O)NCCCCO
- Properties:
- ChEMBL ID: CHEMBL4468329
- Molecule type: Unknown
- Molecular weight: 515.57
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.19
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LuxR-dependent Vibrio fischeri quorum sensing assessed as reduction in 3-oxo-hexanoyihomoserine-induced bioluminescence
- Assay organism: Aliivibrio fischeri
- Target name: Transcriptional activator protein LuxR
- Target type: SINGLE PROTEIN
- Target organism: Aliivibrio fischeri

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)NC1=C(Br)COC1=O
- Properties:
- ChEMBL ID: CHEMBL453930
- Molecule type: Small molecule
- Molecular weight: 276.13
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 1.85
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: O=C(CCCc1ccccc1)NC1=C(Br)COC1=O
- Properties:
- ChEMBL ID: CHEMBL478391
- Molecule type: Small molecule
- Molecular weight: 324.17
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA98 in presence of mouse liver S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: O=C(CC(CC(=O)c1ccccc1)c1cccc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4160073
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 6.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## 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: O=C(/C=C/c1cccnc1Br)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4170149
- Molecule type: Small molecule
- Molecular weight: 304.14
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuropeptide FF receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)o1
- Properties:
- ChEMBL ID: CHEMBL574565
- Molecule type: Small molecule
- Molecular weight: 296.25
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.4
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4778891
- Molecule type: Unknown
- Molecular weight: 4545.33
- Heavy atoms: 319
- Hydrogen bond donors: 65
- Hydrogen bond acceptors: 62
- TPSA: 1846.78
- LogP: -14.68
- Rotatable bonds: 142
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in human KB cells assessed as formation of protoporphyrin 9 at 100 uM after 6 to 24 hrs by fluorescence spectrometer
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1c(O)c(=O)ccn1CCCCCCCCOC(=O)CCC(=O)CN.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4072068
- Molecule type: Small molecule
- Molecular weight: 453.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.62
- LogP: 3.15
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.33

## 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: CCc1c(O)c(=O)ccn1CCOCCOCCOC(=O)CCC(=O)CN.Cl
- Properties:
- ChEMBL ID: CHEMBL4066692
- Molecule type: Small molecule
- Molecular weight: 420.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.08
- LogP: 0.42
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGP39653 from NMDA receptor in rat brain cortex after 60 mins by Packard TopCount microplate scintillator counting
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2312396
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 129.72
- LogP: -0.98
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40738.03; units nM; pChEMBL 4.39
- type Ki; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2312681
- Molecule type: Small molecule
- Molecular weight: 324.33
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.95
- LogP: 0.81
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Endothelial PAS domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@@H](O)/C=C/CCCCCCC#C[C@H](O)C#C/C=C/CC/C=C\CCCC/C=C\CCCCCCCCCCCCC/C=C/[C@@H](O)C#C
- Properties:
- ChEMBL ID: CHEMBL2177350
- Preferred name: NEOPETROFORMYNE A
- Molecule type: Small molecule
- Molecular weight: 669.05
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 10.88
- Rotatable bonds: 30
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.04

## 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
- 4 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1
- Properties:
- ChEMBL ID: CHEMBL380500
- Preferred name: VARIOLIN B
- Molecule type: Small molecule
- Molecular weight: 293.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 128.24
- LogP: 1.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells by colorimetric method
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@H](O)[C@@](C)(O)C3=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1
- Properties:
- ChEMBL ID: CHEMBL3104954
- Molecule type: Small molecule
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 0.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against 1-(4-Amino-2-((3,4-difluorophenyl)amino)thiazol-5-yl)-3-hydroxy-3-methylbutan-1-one-resistant wild type Tb927.8.6290 overexpressing Trypanosoma brucei in presence of 5% Co2/TET at incubated for 24 hrs
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CC(=O)c1sc(Nc2ccc(F)c(F)c2)nc1N
- Properties:
- ChEMBL ID: CHEMBL5430949
- Molecular weight: 327.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.24
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccccc2)sc1C(=O)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL5399411
- Molecular weight: 331.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.01
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of G9a in human MOLT-16 cells assessed as decrease in H3k2me2 levels after 72 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLT-16
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
- Properties:
- ChEMBL ID: CHEMBL3109630
- Molecule type: Small molecule
- Molecular weight: 329.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.82

## 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

## Query Molecule B
- Canonical SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1231795
- Molecule type: Small molecule
- Molecular weight: 509.74
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 5.84
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1