jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawley rat vascular smooth muscle cells after 150 mins by gamma counting analysis
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL3793734
- Molecule type: Small molecule
- Molecular weight: 486.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 6.66
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.17; units nM; pChEMBL 8.93

## Query Molecule B
- Canonical SMILES: CCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3793718
- Molecule type: Small molecule
- Molecular weight: 581.72
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.87
- LogP: 8.32
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against Steroid 5-alpha-reductase type 2 of human benign prostatic hyperplasia (BPH) tissue
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL114211
- Molecule type: Small molecule
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 6.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(OC2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL114245
- Molecule type: Small molecule
- Molecular weight: 415.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV1-infected human C8166 cells after 1.5 hrs by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: C8166
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COCCCn1c(=O)nc(-c2ccc(N3CCN(CCOC)CC3)cc2)c2oc3ccc(Cl)cc3c21
- Properties:
- ChEMBL ID: CHEMBL2381554
- Molecule type: Small molecule
- Molecular weight: 511.02
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.97
- LogP: 4.27
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: COCCCn1c(=O)nc(-c2ccc(N3CCNCC3)cc2)c2oc3ccc(Cl)cc3c21
- Properties:
- ChEMBL ID: CHEMBL2381552
- Molecule type: Small molecule
- Molecular weight: 452.94
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.53
- LogP: 3.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.6
## 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 by MTT assay
- 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: CCC(=O)O[C@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4443237
- Molecule type: Unknown
- Molecular weight: 829.06
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 170.11
- LogP: 2.82
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1890; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](OC(=O)CC(C)C)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4458817
- Molecule type: Unknown
- Molecular weight: 857.11
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 170.11
- LogP: 3.45
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NFkappaB-mediated ICAM1 expression in IL1alpha-stimulated human A549 cells treated 1 hr before IL1alpha challenge measured after 6 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C[C@@H](Br)C(=O)[C@@H](C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1940078
- Molecule type: Small molecule
- Molecular weight: 329.23
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.95
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.51

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@H](C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1940082
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.36
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against replicon RNA harboring SARS-CoV-2 infected in human A549 cells assessed as inhibition of viral growth measured 40 hrs post treatment
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: A549
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C21CCOCC1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5555378
- Molecular weight: 584.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.14
- LogP: 1.78
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5594588
- Molecular weight: 516.59
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 1.62
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat NTS2 overexpressed in CHO-k1 cells assessed as calcium mobilization by FLIPR assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-K1
- Target name: Neurotensin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3403508
- Molecule type: Small molecule
- Molecular weight: 437.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.45
- LogP: 4.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 951; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3403507
- Molecule type: Small molecule
- Molecular weight: 467.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.68
- LogP: 4.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against MCF-7 pi cells containing P1-1 GST for treatment time of 120 min.
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(CCC(=O)NC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL34535
- Molecule type: Small molecule
- Molecular weight: 711.39
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 225.74
- LogP: -0.04
- Rotatable bonds: 24
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20900; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: NC(CCC(=O)NC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL288903
- Molecule type: Small molecule
- Molecular weight: 787.48
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 225.74
- LogP: 1.7
- Rotatable bonds: 25
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus serine protease, NS3/NS4A
- Target type: PROTEIN COMPLEX
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL107328
- Molecule type: Small molecule
- Molecular weight: 493.36
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 170.43
- LogP: 1.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COC(=O)C(CP(=O)(O)O)NC(=O)c1ccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)OC)cc4n3C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL107274
- Molecule type: Small molecule
- Molecular weight: 716.48
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 272.36
- LogP: 0.49
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus 3 infected in KM mouse assessed as reduction in size of abscesses at 5 mg/kg administered into skin infection site measured after 24 hrs
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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: CCCN(CCC)C(=O)C[N+](C)(C)CCCCOc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2O)C=CC(C)(C)O3)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5418814
- Molecular weight: 673.69
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.3
- LogP: 3.37
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Opioid receptor affinity against the receptor site model site 5 by using the curve-fitting program LIGAND
- Assay organism: Rattus norvegicus
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCCC(C)(c2cccc(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL359154
- Molecule type: Small molecule
- Molecular weight: 205.3
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.38
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8330; units nM; pChEMBL 5.08
- type Kd; relation =; value 19200; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL150967
- Molecule type: Small molecule
- Molecular weight: 295.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitochondrion topoisomerase 1A in Trypanosoma brucei brucei MiTat 1.2 strain 427 bloodstream assessed as protection of linerarizd minicircle from lambda exonuclase at 25.5 uM
- Assay organism: Trypanosoma brucei brucei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
- Properties:
- ChEMBL ID: CHEMBL492418
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## 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: O=c1c2cccc3c2c(nn1CN1CCCCC1)-c1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL1213582
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.13
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
- Assay organism: Rattus norvegicus
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL1956285
- Preferred name: DSM-265
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 415.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 5.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL973
- Preferred name: TERIFLUNOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 270.21
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.12
- LogP: 3
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to ICB2 site of topoisomerase 2alpha cognate sequence ATCGAT at 2 uM after 30 mins by DNase I footprinting assay
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL1253854
- Molecule type: Small molecule
- Molecular weight: 497.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 147.32
- LogP: 0.85
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## 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: CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3CCOCCOCCn3cc(NC=O)cc3C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n3)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL1253597
- Molecule type: Small molecule
- Molecular weight: 1081.21
- Heavy atoms: 78
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 313.1
- LogP: 1.68
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1