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: Inhibition of human ALK1 using casein as substrate in presence of 10 uM ATP by radiometric kinase assay
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1-like
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4099337
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 1.74
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL513147
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.35
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells expressing wild type p53 incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3c(F)ccc(Cl)c3F)nc12
- Properties:
- ChEMBL ID: CHEMBL4448039
- Molecule type: Unknown
- Molecular weight: 428.65
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 6.57
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7260; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Oc1ccccc1/C=C/c1ccc2c(Cl)cc(Cl)c(O)c2n1
- Properties:
- ChEMBL ID: CHEMBL2207832
- Molecule type: Small molecule
- Molecular weight: 332.19
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.35
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli RCMB 010052 assessed as diameter of zone inhibition at 100 ug/ml after 24 hrs by agar well diffusion assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4167258
- Molecule type: Small molecule
- Molecular weight: 363.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.35
- LogP: 4.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N/N=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4171680
- Molecule type: Small molecule
- Molecular weight: 384.27
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.35
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: NT-3 growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
- Properties:
- ChEMBL ID: CHEMBL387971
- Molecule type: Small molecule
- Molecular weight: 476.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.69
- LogP: 3.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## 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 Ki; relation =; value 501.19; units nM; pChEMBL 6.3; comment active

## Query Molecule B
- Canonical SMILES: CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21
- Properties:
- ChEMBL ID: CHEMBL1991734
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.28
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bordetella bronchiseptica ATCC 4617 assessed as diameter of zone inhibition measured after 18 hrs by CLSI disc diffusion method
- Assay organism: Bordetella bronchiseptica
- Target name: Bordetella bronchiseptica
- Target type: ORGANISM
- Target organism: Bordetella bronchiseptica

## Reference Molecule A
- Canonical SMILES: C[Si]1(C)OB(O)c2cccc(F)c21
- Properties:
- ChEMBL ID: CHEMBL4440550
- Molecule type: Unknown
- Molecular weight: 196.06
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: -0.04
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: C[Si]1(C)OB(O)c2cc(C=O)cc(F)c21
- Properties:
- ChEMBL ID: CHEMBL4553009
- Molecule type: Unknown
- Molecular weight: 224.07
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: -0.23
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](Oc1nc3ccccc3n1-c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL5646625
- Molecular weight: 333.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.29
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5639592
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in glucose uptake in rat L6 cells pre-treated with compound for 30 mins using 2-deoxy-D-[1,2-3H]glucose and measured after 2 hrs in presence of 10 uM AMPK inhibitor compound-C by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2COC(=O)C2Cc2ccc(Cl)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3578266
- Molecule type: Small molecule
- Molecular weight: 360.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## 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(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1966556
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## 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: Antiviral activity against Poliovirus type 1 Lsc-2ab in human FL cells
- Assay organism: Poliovirus 1
- Assay cell type: FL
- Target name: Poliovirus 1
- Target type: ORGANISM
- Target organism: Poliovirus 1

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL228082
- Preferred name: GLAUCINE
- Molecule type: Small molecule
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O
- Properties:
- ChEMBL ID: CHEMBL470881
- Preferred name: OXOGLAUCINE
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.88
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in CD40-positive human BL41 cells assessed as decrease in reduction in DiOC6 dye uptake after DAPI staining by epifluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: BL-41
- Target name: BL-41
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)NCCCC[C@@H]1CNC(=O)C[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL1241018
- Molecule type: Small molecule
- Molecular weight: 2286.84
- Heavy atoms: 164
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 30
- TPSA: 784.23
- LogP: 1.16
- Rotatable bonds: 78
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## 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: NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1241021
- Molecule type: Small molecule
- Molecular weight: 642.75
- Heavy atoms: 46
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 246.2
- LogP: 0.19
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(/C=C/C(=O)c2ccccc2)ccc1=O
- Properties:
- ChEMBL ID: CHEMBL268437
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 1.68
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13440; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: CC(C)(CC(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL253082
- Molecule type: Small molecule
- Molecular weight: 501.65
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.33
- LogP: 6.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase TNNI3K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)c1cccc(N(C)c2ncnc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL3612658
- Molecule type: Small molecule
- Molecular weight: 317.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.98
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(C)cc4)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3613187
- Molecule type: Small molecule
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibiting HIV (ADA) entry into cells
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL337820
- Molecule type: Small molecule
- Molecular weight: 571.61
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 5.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL140827
- Molecule type: Small molecule
- Molecular weight: 543.46
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.68
- LogP: 6.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity after 42 hrs against Plasmodium falciparum K1
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(O)cc(CO)cc2O1
- Properties:
- ChEMBL ID: CHEMBL502206
- Preferred name: LACHNONE C
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.8

## 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: Cc1oc2cc(CO)cc(O)c2c(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL496847
- Preferred name: LACHNONE B
- Molecule type: Small molecule
- Molecular weight: 222.2
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 1
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus USA300 LAC assessed as bacterial growth inhibition at 5 ug/ml incubated for 22 hrs by microplate reader analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@H](C)CC2=C(O)C(=O)C=C(NC(=O)/C(C)=C/[C@@H](O)C[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5282069
- Molecular weight: 564.63
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 194.71
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.25

## 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: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL278315
- Preferred name: GELDANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.48
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human T-type calcium channel Cav3.2 expressed in T-Rex293 cells by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)NCCN1CCCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
- Properties:
- ChEMBL ID: CHEMBL2338407
- Molecule type: Small molecule
- Molecular weight: 429.39
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.47
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.65

## 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: COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
- Properties:
- ChEMBL ID: CHEMBL45816
- Preferred name: MIBEFRADIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 495.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.45
- LogP: 5.27
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6