jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK8/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method
- Assay organism: Homo sapiens
- Target name: CDK8/Cyclin C
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4076837
- Preferred name: SENEXIN B
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 450.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.15
- LogP: 3.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
- Properties:
- ChEMBL ID: CHEMBL4225966
- Preferred name: SEL-120 FREE BASE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 414.15
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 3.23
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pGI50
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human A549/ATCC cells after 48 hrs by SRB 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: O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2c(=O)s1
- Properties:
- ChEMBL ID: CHEMBL3127831
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 4.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## 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 pGI50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
- Properties:
- ChEMBL ID: CHEMBL3127830
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using vivazine as substrate at 20 to 30 uM measured for 180 mins by time-course saturation based NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293-A
- Target name: G-protein coupled receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
- Properties:
- ChEMBL ID: CHEMBL5398023
- Molecular weight: 1085.66
- Heavy atoms: 78
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 16
- TPSA: 206.73
- LogP: 8.08
- Rotatable bonds: 30
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.02

## 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: CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCOCCOCCOCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
- Properties:
- ChEMBL ID: CHEMBL5405597
- Molecular weight: 997.55
- Heavy atoms: 72
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 188.27
- LogP: 8.05
- Rotatable bonds: 24
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(C(F)(F)F)cc3)CCC12
- Properties:
- ChEMBL ID: CHEMBL323033
- Molecule type: Small molecule
- Molecular weight: 460.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 5.56
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.9; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CN1C(=O)CCC2(C)C1=CCc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL135014
- Molecule type: Small molecule
- Molecular weight: 261.75
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.29
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(N6CCOCC6)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL226303
- Molecule type: Small molecule
- Molecular weight: 618.65
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 185.22
- LogP: 1.18
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 77.5; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL225579
- Molecule type: Small molecule
- Molecular weight: 601.54
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 172.75
- LogP: 2.36
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa at 100 ug/ml after 16 to 20 hrs by broth microdilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCc1cc2c[nH]c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL1215957
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.89
- LogP: 1.47
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## 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: O=C(O)C(I)C(O)c1c[nH]c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1215968
- Molecule type: Small molecule
- Molecular weight: 326.05
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 123.25
- LogP: -1.02
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL18
- Preferred name: ETHOXZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 1.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2
- Properties:
- ChEMBL ID: CHEMBL1683471
- Molecule type: Small molecule
- Molecular weight: 414.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 123.4
- LogP: 1.19
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Activity remaining
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase PAK 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5465169
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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 remaining; relation =; value 98.71; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4795354
- Molecule type: Unknown
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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 PAFAH1B2 (unknown origin) using 2-thiol-PAF as substrate by Ellman's assay
- Assay organism: Homo sapiens
- Target name: Platelet-activating factor acetylhydrolase IB subunit alpha2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCC(=O)NN(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)NC(=O)c1ccc(OC)cc1)NC(=O)Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
- Properties:
- ChEMBL ID: CHEMBL3828744
- Molecule type: Small molecule
- Molecular weight: 1588.95
- Heavy atoms: 107
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 22
- TPSA: 461.76
- LogP: 1.02
- Rotatable bonds: 38
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccc(N(C)C)cc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O
- Properties:
- ChEMBL ID: CHEMBL3827685
- Molecule type: Small molecule
- Molecular weight: 1196.58
- Heavy atoms: 79
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 327.41
- LogP: 2.55
- Rotatable bonds: 28
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q80L mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL501849
- Preferred name: SIMEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 749.96
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 156.89
- LogP: 5.25
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
- Properties:
- ChEMBL ID: CHEMBL484747
- Molecule type: Small molecule
- Molecular weight: 457.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.35
- LogP: 4.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
- Properties:
- ChEMBL ID: CHEMBL380095
- Molecule type: Small molecule
- Molecular weight: 439.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.35
- LogP: 4.34
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells treated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4168608
- Molecule type: Small molecule
- Molecular weight: 339.87
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2030; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4302541
- Molecule type: Small molecule
- Molecular weight: 339.87
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.95
- LogP: 5.52
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine kinase-positive Herpes simplex virus 1 KOS infected in HEL cells assessed as reduction in virus-induced cytopathicity after 3 days
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3264455
- Molecule type: Small molecule
- Molecular weight: 724.75
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 187.28
- LogP: 3.94
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human AsPC1 cells harboring KRAS G12D mutant after 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL1077979
- Molecule type: Small molecule
- Molecular weight: 362.38
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 1.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6020; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3884839
- Molecule type: Small molecule
- Molecular weight: 414.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.19
- LogP: 3.63
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 125I-[Sar1,Leu8] angiotensin-2 from rat type 1 angiotensin-2 receptor expressed in African green monkey COS7 cells after 24 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: COS-7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL404594
- Molecule type: Protein
- Molecular weight: 968.17
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 357.55
- LogP: -1.09
- Rotatable bonds: 28
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.65; units nM; pChEMBL 9.19

## Query Molecule B
- Canonical SMILES: CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL938
- Preferred name: SARALASIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 912.06
- Heavy atoms: 65
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 355.05
- LogP: -2.3
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 9.66