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 MDCK2-MDR1 cells assessed as cell viability after 48 hrs by MTS assay
- Assay organism: Canis lupus familiaris
- Assay cell type: MDCK-II
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3799522
- Molecule type: Small molecule
- Molecular weight: 388.36
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 134.43
- LogP: 3.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL3800450
- Molecule type: Small molecule
- Molecular weight: 404.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 121.29
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)OC(C)C)cc1C
- Properties:
- ChEMBL ID: CHEMBL2316565
- Molecule type: Small molecule
- Molecular weight: 398.53
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.35
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30600; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: Cc1ccccc1OCCSc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2316539
- Molecule type: Small molecule
- Molecular weight: 284.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.91
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in KM mouse assessed as reduction in liver coefficient at 1.65 mmol/Kg, IG administered via gavage measured for 1 month
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL565
- Preferred name: CLOFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 242.7
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.76

## 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: CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
- Properties:
- ChEMBL ID: CHEMBL4763541
- Molecule type: Unknown
- Molecular weight: 422.98
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 35.53
- LogP: 6.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell proliferation after 72 hrs by MTT 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: CC(=O)Nc1ccc(/N=C2\c3ccccc3CN2c2ccc(NC(C)=O)nc2)cn1
- Properties:
- ChEMBL ID: CHEMBL3339275
- Molecule type: Small molecule
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.58
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15990; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC(C)NC(=N)c1ccc(/N=C2\c3ccccc3CN2c2ccc(C(=N)NC(C)C)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3339280
- Molecule type: Small molecule
- Molecular weight: 489.07
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 87.36
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
- Assay organism: Toxoplasma gondii
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2cc(NCc3ccccc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL115474
- Molecule type: Small molecule
- Molecular weight: 265.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL22
- Preferred name: TRIMETHOPRIM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Target name: Nitroreductase-like protein
- Target type: SINGLE PROTEIN
- Target organism: Bacteroides thetaiotaomicron

## Reference Molecule A
- Canonical SMILES: C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
- Properties:
- ChEMBL ID: CHEMBL5306865
- Molecular weight: 340.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment The Biotransformation Of Drug Norethindrone Acetate Could Not Be Mediated By Bt_0217.

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
- Properties:
- ChEMBL ID: CHEMBL1220
- Preferred name: TINIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 247.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.1
- LogP: 0.53
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum Dd2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL486232
- Molecule type: Small molecule
- Molecular weight: 527.69
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.66; units nM; pChEMBL 9.18

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5411543
- Molecular weight: 540.73
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.82
- LogP: 3.46
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL279786
- Preferred name: BATIMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 477.65
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.53
- LogP: 3.1
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
- Properties:
- ChEMBL ID: CHEMBL58945
- Molecule type: Small molecule
- Molecular weight: 377.49
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 1.94
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human adenosine A1 receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL375190
- Molecule type: Small molecule
- Molecular weight: 367.37
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -0.58
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 391; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1277040
- Molecule type: Small molecule
- Molecular weight: 394.39
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -0.83
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H]-pyrilamine from H1 receptor in rat brain membrane.
- Assay tissue: Brain
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL11158
- Molecule type: Small molecule
- Molecular weight: 398.96
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.2
- LogP: 5
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL10971
- Preferred name: SCH-37370
- Molecule type: Small molecule
- Molecular weight: 352.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 4.28
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](COC(=O)CCC(=O)OCc3ccc(-c4nn(Cc5ccccc5)c5ccccc45)o3)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL4869044
- Molecule type: Unknown
- Molecular weight: 649.61
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 173.93
- LogP: 3.44
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
- Properties:
- ChEMBL ID: CHEMBL333985
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.19
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human RPMI8226 cells
- 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: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL432519
- Preferred name: TINGENONE
- Molecule type: Small molecule
- Molecular weight: 420.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 6.42
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL301982
- Preferred name: CELASTROL
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.7
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC(=O)NS(C)(=O)=O)n3Cc2ccc(Cl)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL96253
- Molecule type: Small molecule
- Molecular weight: 688.32
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 8.06
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.15

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCC(=O)O)n3Cc2ccc(Cl)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL328967
- Molecule type: Small molecule
- Molecular weight: 569.13
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 8.04
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase infected in human MT4 cells after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1
- Properties:
- ChEMBL ID: CHEMBL338047
- Molecule type: Small molecule
- Molecular weight: 298.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 3.52
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.8; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(Sc2c(Cn3cnnn3)c(C)[nH]c(=O)c2I)c1
- Properties:
- ChEMBL ID: CHEMBL584409
- Molecule type: Small molecule
- Molecular weight: 453.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.46
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(CNc2ncnc3ccccc23)c1)Nc1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3741574
- Molecule type: Small molecule
- Molecular weight: 387.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.94
- LogP: 5.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17470; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(NCc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3741325
- Molecule type: Small molecule
- Molecular weight: 485.59
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.4
- LogP: 6.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.16