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: Cytotoxicity against human K562 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)O[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL400340
- Preferred name: HEBEIRUBESCENSINS G
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 127.45
- LogP: -0.31
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2
- Properties:
- ChEMBL ID: CHEMBL252105
- Preferred name: LONGIKAURIN D
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 0.95
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Proline--tRNA ligase, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(CO)cc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL150407
- Molecule type: Small molecule
- Molecular weight: 392.64
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.42
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(S(=O)(=O)O)cc12
- Properties:
- ChEMBL ID: CHEMBL153066
- Molecule type: Small molecule
- Molecular weight: 408.23
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 104.56
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
- 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)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL198001
- Molecule type: Small molecule
- Molecular weight: 339.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.53
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL365604
- Molecule type: Small molecule
- Molecular weight: 401.82
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.53
- LogP: 4.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCN1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3780926
- Molecule type: Small molecule
- Molecular weight: 218.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.26
- LogP: 1.9
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@@H](C)N
- Properties:
- ChEMBL ID: CHEMBL3781841
- Molecule type: Small molecule
- Molecular weight: 116.16
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: -0.53
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL373691
- Preferred name: PSI-6130-TP
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 499.17
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 250.19
- LogP: -0.84
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL486231
- Preferred name: GS-461203
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 500.16
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 244.14
- LogP: -1.13
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hypoglycemic activity in db/db mouse assessed as activation of PPARgamma mRNA expression in white adipose tissues at 20 mg/kg, ip administered for 21 days by RT-PCR analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5612886
- Molecular weight: 469.42
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.77
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## 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: Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O
- Properties:
- ChEMBL ID: CHEMBL2107703
- Preferred name: FENTICONAZOLE NITRATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 518.42
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.42
- LogP: 6.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for ERK1 kinase domain
- Target name: Mitogen-activated protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Cryptococcus neoformans assessed as reduction in fungal growth at 80 ug by paper disk assay
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: C[C@@H](CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C(O)N(C)[C@@H](C)C1=O
- Properties:
- ChEMBL ID: CHEMBL5411265
- Molecular weight: 557.73
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 156.99
- LogP: 2.75
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.12

## 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: C[C@@H](CCCCCCCCCCCCCCO)C(=O)C1=C(O)N(C)[C@@H](C)C1=O
- Properties:
- ChEMBL ID: CHEMBL5413397
- Molecular weight: 395.58
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.84
- LogP: 4.93
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL3114145
- Molecule type: Small molecule
- Molecular weight: 355.71
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 3.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25600; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL3114142
- Molecule type: Small molecule
- Molecular weight: 273.73
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 2.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125]BH-CCK8 binding to guinea pig pancreas CCKAR by radioligand binding assay
- Assay organism: Cavia porcellus
- Assay tissue: Pancreas
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4791620
- Molecule type: Unknown
- Molecular weight: 849
- Heavy atoms: 61
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 280.01
- LogP: 1.95
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL64605
- Molecule type: Protein
- Molecular weight: 696.83
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 221.81
- LogP: 2.01
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 isolate 157 harboring reverse transcriptase L74V/M184V mutant gene by phenosense assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1460
- Preferred name: DIDANOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL991
- Preferred name: STAVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 224.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of androgen receptor in human MDA-453 cells
- Assay organism: Homo sapiens
- Assay cell type: MDA-453
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL182593
- Molecule type: Small molecule
- Molecular weight: 308.16
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 3.3
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 307; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: Cc1cc(N2C(=O)[C@@H]3C4C=CC([C@H](O)[C@@H]4O)[C@@H]3C2=O)ccc1Br
- Properties:
- ChEMBL ID: CHEMBL427502
- Molecule type: Small molecule
- Molecular weight: 378.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 1.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as increase in subdiploid population at 10 uM after 24 hrs in presence of chloroquine by TUNEL assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NC(=[Se])Nc2ccc([Se][Se]c3ccc(NC(=[Se])NC(=O)c4ccc(C)cc4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4277574
- Molecule type: Small molecule
- Molecular weight: 790.4
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 82.26
- LogP: 1.77
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## 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)cc(C(=O)NC(=[Se])Nc2ccc([Se][Se]c3ccc(NC(=[Se])NC(=O)c4cc(OC)cc(OC)c4)cc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4289941
- Molecule type: Small molecule
- Molecular weight: 882.45
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 119.18
- LogP: 1.19
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on phagocytic activity in mouse RAW 264.7 cells after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW
- Target name: RAW
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@@H](CO)C[C@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL234215
- Molecule type: Small molecule
- Molecular weight: 839.03
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 215.45
- LogP: 1.88
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.17

## 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@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL412437
- Preferred name: DISOGENIN
- Molecule type: Small molecule
- Molecular weight: 414.63
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 5.71
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(OCc3cccc(Cl)c3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL560933
- Molecule type: Small molecule
- Molecular weight: 438.82
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.81