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: Antiproliferative activity against human NCI-H1975 cells harboring wild type KRAS incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL5196686
- Molecular weight: 408.84
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.64
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21
- Properties:
- ChEMBL ID: CHEMBL5172138
- Molecular weight: 276.25
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse Neuro2a cells assessed as inhibition of cell growth
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: N2a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@H](O)CCC2=O)OC
- Properties:
- ChEMBL ID: CHEMBL5285477
- Molecular weight: 470.05
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.16
- LogP: 4.58
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CO/C(=C/C(=O)N1C(=O)C=C[C@@H]1C)CCNC(=O)CC/C=C/C(C)CC/C(=C\Cl)CCCC#CBr
- Properties:
- ChEMBL ID: CHEMBL5270616
- Molecular weight: 567.95
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 5.74
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [125I]SCH-23982 binding to Dopamine receptor D1 of rat striatal membrane
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1O)Cc1cccc3c1C2CNC3
- Properties:
- ChEMBL ID: CHEMBL120995
- Molecule type: Small molecule
- Molecular weight: 253.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.24
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1O)Cc1cccc3c1[C@H]2CNC3
- Properties:
- ChEMBL ID: CHEMBL124561
- Molecule type: Small molecule
- Molecular weight: 253.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.24
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C2Cc3cc4cc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL493621
- Molecule type: Small molecule
- Molecular weight: 322.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 3.46
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 74; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: C[C@H]1C2Cc3ccc4c(N)ncnc4c3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL469189
- Molecule type: Small molecule
- Molecular weight: 322.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.04
- LogP: 3.15
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hedgehog signaling pathway in mouse ASZ001 cells assessed as reduction in oxysterol-induced Gli1 mRNA expression after 24 hrs by q-PCR analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C[C@H](OC(=O)c2cccc(O)c2)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)C1
- Properties:
- ChEMBL ID: CHEMBL4078710
- Molecule type: Small molecule
- Molecular weight: 414.63
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 7.23
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.46

## 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 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)C[C@H](CCO)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4073144
- Molecule type: Small molecule
- Molecular weight: 430.63
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.2
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HPDE6c7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL458997
- Molecule type: Small molecule
- Molecular weight: 468.95
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 100.64
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11380; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: CCOP(=O)(Cc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(=O)NC)n2)cc1)OCC
- Properties:
- ChEMBL ID: CHEMBL4207007
- Molecule type: Small molecule
- Molecular weight: 514.48
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 157.61
- LogP: 5
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium vaccae IMET 10670 incubated for 18 to 24 hrs measured after 24 to 48 hrs by agar diffusion assay
- Assay organism: Mycolicibacterium vaccae
- Target name: Mycolicibacterium vaccae
- Target type: ORGANISM
- Target organism: Mycolicibacterium vaccae

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[Si](C)(C)N1C(=O)CC1N(OCc1ccccc1)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3786015
- Molecule type: Small molecule
- Molecular weight: 410.59
- Heavy atoms: 29
- Hydrogen bond acceptors: 3
- TPSA: 49.85
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.39

## 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: CSN1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@@H]1N(OCc1ccccc1)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3785875
- Molecule type: Small molecule
- Molecular weight: 491.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.18
- LogP: 3.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in Caco-2-ACE2 assessed as inhibition of viral replication
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Caco-2-ACE2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5532217
- Molecular weight: 427.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 1.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.64

## 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 EC50; relation =; value 5240; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2[C@H]1CN(C(=O)OCc1ccccc1)[C@H]2C(=O)N[C@@H](C=O)C[C@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5560375
- Molecular weight: 427.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 1.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of oxidative stress Mycobacterium bovis BCG-pfurA-RFP ATCC 35734 assessed as activation of pfurA at 0.5 to 2 times MIC90 after 24 hrs by fluorescence assay
- Assay organism: Mycobacterium tuberculosis variant bovis BCG
- Target name: Mycobacterium tuberculosis variant bovis BCG
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis variant bovis BCG

## Reference Molecule A
- Canonical SMILES: CCCCCCCCn1c(C)nc2c1C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL4872279
- Molecule type: Unknown
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.61

## 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: CCCCCCn1c(C)nc2c1C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL4863695
- Molecule type: Unknown
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 3.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC11 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5433552
- Molecular weight: 570.72
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 154.57
- LogP: 5.18
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 724.4; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)c(F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5395502
- Molecular weight: 588.71
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 154.57
- LogP: 5.32
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BoNT/A light chain metalloprotease activity
- Assay organism: Clostridium botulinum
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL507218
- Molecule type: Small molecule
- Molecular weight: 638.79
- Heavy atoms: 44
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 261.85
- LogP: -1.66
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL521660
- Molecule type: Small molecule
- Molecular weight: 409.51
- Heavy atoms: 28
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 157.4
- LogP: -0.14
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HCV genotype 1b assessed as replication level
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2047196
- Molecule type: Small molecule
- Molecular weight: 820.92
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 272.16
- LogP: 6.8
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.02; units nM; pChEMBL 10.64

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2047197
- Molecule type: Small molecule
- Molecular weight: 820.92
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 272.16
- LogP: 6.8
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 10.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2443194
- Molecule type: Small molecule
- Molecular weight: 373.84
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.98
- LogP: 1.35
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 37.5; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2443204
- Molecule type: Small molecule
- Molecular weight: 371.87
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.01
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD2 BD1/2 (unknown origin) incubated for 120 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5556421
- Molecular weight: 588.14
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.16
- LogP: 4.92
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 489; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-453 cells
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-453
- Target name: MDA-MB-453
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N(CCCSC(=S)N2CCN(CCO)CC2)S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5278433
- Molecular weight: 620.82
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 104.67
- LogP: 3.47
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.24

## 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: CCN1CCN(C(=S)SCCCN(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2cccc3cccnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5273300
- Molecular weight: 604.82
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 84.44
- LogP: 4.5
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.16