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 BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
- Assay organism: Homo sapiens
- Assay cell type: H4
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1[C@@H]1C[C@@H](c2cccc(-c3cncnc3)c2)N=C(N)S1
- Properties:
- ChEMBL ID: CHEMBL3427246
- Molecule type: Small molecule
- Molecular weight: 365.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.19
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)N=C(N)S1
- Properties:
- ChEMBL ID: CHEMBL3427247
- Molecule type: Small molecule
- Molecular weight: 401.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.19
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
- Assay tissue: Liver
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL342126
- Molecule type: Small molecule
- Molecular weight: 638.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.98
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)c2ccccc23)C1c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL145571
- Molecule type: Small molecule
- Molecular weight: 568.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.28
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against phospholipase A2 of Naja melanoleuca venom
- Assay organism: Naja melanoleuca
- Target name: Basic phospholipase A2 1
- Target type: SINGLE PROTEIN
- Target organism: Naja melanoleuca

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OC(=O)c2ccccc2C)c(C(=O)c2ccccc2C)c1
- Properties:
- ChEMBL ID: CHEMBL189359
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98000; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: O=C(Oc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL365712
- Molecule type: Small molecule
- Molecular weight: 405.66
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 6.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant His-tagged Cyp18 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as blue shift by UV absorbance method
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## 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: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=S)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL3956665
- Molecule type: Small molecule
- Molecular weight: 1218.7
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 261.73
- LogP: 4.07
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CSDE1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Cold shock domain-containing protein E1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 Kd; relation =; value 99.05; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells measured after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1cc2c(cc1Cl)C(=O)c1nc3ccccc3c(=O)n1-2
- Properties:
- ChEMBL ID: CHEMBL5572007
- Molecular weight: 353.81
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.2
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1780; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C1c2c(N3CCNCC3)cccc2-n2c1nc1ccccc1c2=O
- Properties:
- ChEMBL ID: CHEMBL5591758
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.23
- LogP: 1.34
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AKT1 in presence of 5 uM ATP
- Assay organism: Homo sapiens
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1
- Properties:
- ChEMBL ID: CHEMBL211434
- Molecule type: Small molecule
- Molecular weight: 531.58
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.92
- LogP: 4.11
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.24

## 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 IC50; relation =; value 99; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC(C)=C1C(=O)Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=C(C)C)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL211932
- Molecule type: Small molecule
- Molecular weight: 609.73
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 108.14
- LogP: 7.82
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-K1
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CCCC(=O)c2ccc(CC[C@@](C)(N)COP(=O)(O)O)n2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1951588
- Molecule type: Small molecule
- Molecular weight: 422.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 114.78
- LogP: 3.3
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL366208
- Preferred name: FTY720-P
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 387.46
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.01
- LogP: 3.32
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 9.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Cathepsin K
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5187327
- Molecular weight: 578.74
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.16
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(CC3CC3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5187747
- Molecular weight: 521.69
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.09
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory Activity Assay: Specifically, the inhibitory activities of JAK3 and BTK kinase were measured using a JAK3 kinase assay kit (Promega, V9441) and a BTK kinase assay kit (Promega, V9071) which were purchased from Promega. Recombinant purified human JAK3 and BTK were diluted with 1× kinase reaction buffer (JAK3: 40 mM Tris-Cl, pH 7.5, 20 mM MgCl2, 0.1 mg/mL BSA and 50 uM DTT/BTK: 40 mM Tris-Cl, pH 7.5, 20 mM MgCl2, 0.1 mg/mL BSA, 2 mM MnCl2 and 50 uM DTT) and added to a 96 well plate (JAK3: final concentration of 4 ng per reaction/BTK: final concentration of 8 ng per reaction). The compounds were treated so as to be finally a 1% DMSO aqueous solution, and a substrate cocktail containing ATP (JAK3: final concentration of 5 uM/BTK: final concentration of 10 uM) and 0.2 ug/uL of Poly(Glu4, Tyr1)peptide (JAK3 and BTK final concentration) in the total 25 uL reactants was added to a 96-well plate to initiate enzymatic reaction. After incubation (30° C.) for 1 hour, equivalent volume (25 uL per reaction) of ADP Glo was added and incubated (30° C.) for 40 minutes at room temperature. Then, a kinase detection reagent (50 uL per reaction) was added and incubated (30° C.) for 30 minutes at room temperature.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CC)c3)nn3cccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5912502
- Molecular weight: 389.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.37
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8; comment 1073292

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC(F)(F)F)c3)nn3cccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5959208
- Molecular weight: 461.38
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.37
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL300616
- Molecule type: Small molecule
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.29
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8255; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Br)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4215250
- Molecule type: Small molecule
- Molecular weight: 386.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.03
- LogP: 3.93
- 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: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced mouse B lymphocytes proliferation after 48 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: B-cell
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL2407706
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.34
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H](O)/C=C/[C@@]1(O)[C@@H](C)C[C@H](O)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL2407704
- Molecule type: Small molecule
- Molecular weight: 228.33
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.47
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger NCIM 1196 at 500 ug/disk after 72 hr by disk diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=S)[nH]c2nc3ccc(Br)cc3cc12
- Properties:
- ChEMBL ID: CHEMBL2236689
- Molecule type: Small molecule
- Molecular weight: 308.16
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.54
- LogP: 2.9
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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: O=c1[nH]c(=S)[nH]c2nc3ccccc3cc12
- Properties:
- ChEMBL ID: CHEMBL2236696
- Molecule type: Small molecule
- Molecular weight: 229.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.54
- LogP: 2.13
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CNC(=O)[C@@H]2COCCCCCCOc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL4456389
- Molecule type: Unknown
- Molecular weight: 598.75
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.68
- LogP: 2.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Cc1ccc(CNC(=O)[C@@H]2Cc3cn(c4ccccc34)CCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL4549674
- Molecule type: Unknown
- Molecular weight: 653.83
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 139.15
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.23