jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Uncompetitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCn2c3c(c4c(OCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
- Properties:
- ChEMBL ID: CHEMBL4851961
- Molecule type: Unknown
- Molecular weight: 792.93
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.92
- LogP: 10.76
- Rotatable bonds: 15
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COc1cccc(CCn2c3c(c4c(OCCCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
- Properties:
- ChEMBL ID: CHEMBL4876781
- Molecule type: Unknown
- Molecular weight: 823
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.76
- LogP: 11.14
- Rotatable bonds: 16
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP1A2
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL227899
- Molecule type: Small molecule
- Molecular weight: 384.79
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL389908
- Molecule type: Small molecule
- Molecular weight: 424.79
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected in mouse J774 cells at 5 uM after 27 days medium replaced every 48 hrs
- Assay organism: Trypanosoma cruzi
- Assay cell type: J774
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: N#Cc1nc(Nc2cccc(-c3ccccc3)c2)nc(NC2CCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL566273
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## 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: N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL567785
- Molecule type: Small molecule
- Molecular weight: 314.78
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
- Target name: LIM domain kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c2ccccc2c2ncnc(N)c21
- Properties:
- ChEMBL ID: CHEMBL1836359
- Molecule type: Small molecule
- Molecular weight: 198.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 1.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## 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: CC1(C)CCc2c(sc3ncnc(N)c23)C1
- Properties:
- ChEMBL ID: CHEMBL1836392
- Molecule type: Small molecule
- Molecular weight: 233.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.8
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pA2
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction by bradykinin B2 receptor; in = inactive at 10e-5M.
- Assay organism: Oryctolagus cuniculus
- Target name: B2 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2028842
- Molecule type: Small molecule
- Molecular weight: 769.95
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 221.42
- LogP: 0.78
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.14

## 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 pA2; comment Not Active

## Query Molecule B
- Canonical SMILES: NCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2369401
- Molecule type: Small molecule
- Molecular weight: 694.86
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 226.54
- LogP: 0.47
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCAR3 cells as reduction in cell growth measured after 96 hrs by Celltiter-glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL4798508
- Molecule type: Unknown
- Molecular weight: 417.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.6

## 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 20700; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL570812
- Molecule type: Small molecule
- Molecular weight: 355.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.59
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: cAMP Assay: HKRK-B7 or LLC-PK1 cells were seeded into a 96-well plate at 1×105 cells/well and incubated overnight. On the following day, 50 μl of cAMP assay buffer (DMEM, 2 mM IBMX, 0.2 mg/ml bovine serum albumin, 35 mM Hepes-NaOH, pH 7.4) containing human PTH(1-34) or each compound was added and the plate was placed in a 37° C. incubator. The cells were incubated for 20 minutes. After removing the medium, the cells were washed with 100 μl of cAMP assay buffer once. The plate was placed on dry ice powder to freeze the cells and then removed from the dry ice. The cells were lysed with 40 μl of 50 mM HCl and frozen again on dry ice. The amount of intracellular cAMP produced was measured using a commercially available cAMP EIA kit (Biotrack cAMP EIA system, GE health care).
- Assay cell type: LLC-PK1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
- Properties:
- ChEMBL ID: CHEMBL3953075
- Molecule type: Small molecule
- Molecular weight: 619.67
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.25
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9000; units nM; pChEMBL 5.05; comment 427656

## Query Molecule B
- Canonical SMILES: CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5C(=O)NC(=O)C5C)cc4C)CC3)C(=O)N2)CC1
- Properties:
- ChEMBL ID: CHEMBL3924988
- Molecule type: Small molecule
- Molecular weight: 557.72
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.25
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Trichoderma viride
- Target type: ORGANISM
- Target organism: Trichoderma viride

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@]2(C)CC(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@@]1(C)O2)[C@H]34
- Properties:
- ChEMBL ID: CHEMBL452758
- Preferred name: RETROISOSENINE
- Molecule type: Small molecule
- Molecular weight: 335.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 1.43
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.49

## 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: COc1cc2c(cc1OC)C1CCC(=O)N1CC2
- Properties:
- ChEMBL ID: CHEMBL2160174
- Molecule type: Small molecule
- Molecular weight: 247.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat mGlu1 transfected in HEK293 cells by IP-one HTRF assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5570623
- Molecular weight: 173.17
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.49
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.53

## 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 5500; units nM; pChEMBL 5.26
- type EC50; relation =; value 5128.61; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL279956
- Preferred name: QUISQUALATE
- Molecule type: Small molecule
- Molecular weight: 189.13
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.32
- LogP: -2.46
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-hydroxytryptamine 2C receptor of rat cortex
- Assay tissue: Cortex
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2COC(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL43304
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.67
- LogP: 5.01
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL12314
- Preferred name: MESULERGINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 362.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.58
- LogP: 1.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 9.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 dehydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3741601
- Molecule type: Small molecule
- Molecular weight: 493.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 163.94
- LogP: 2.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.8; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3742377
- Molecule type: Small molecule
- Molecular weight: 479.47
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 163.94
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.98
## 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 African green monkey Vero E6 cells assessed as rescue of virus reduced eGFP signals by SARS-CoV-2 antiviral assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(C)n3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3577819
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.41
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 65350; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccccc2)nc2nc(NC(=O)c3ccc(N)cc3)nn12
- Properties:
- ChEMBL ID: CHEMBL4854432
- Molecule type: Unknown
- Molecular weight: 344.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.2
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PSMA in human LNCaP cells
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Glutamate carboxypeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](COP(=O)([O-])O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[K+]
- Properties:
- ChEMBL ID: CHEMBL1289263
- Molecule type: Small molecule
- Molecular weight: 482.38
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 262.91
- LogP: -5.43
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.55; units nM; pChEMBL 9.26

## Query Molecule B
- Canonical SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)([O-])O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL1288739
- Molecule type: Small molecule
- Molecular weight: 1343.34
- Heavy atoms: 89
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 19
- TPSA: 489.72
- LogP: 4.47
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human BT549 cells up to 100 nM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)C[C@@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CNC)[C@H](O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4647580
- Molecule type: Unknown
- Molecular weight: 1204.61
- Heavy atoms: 85
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 351.77
- LogP: 1.94
- Rotatable bonds: 37
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.04

## 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: CCC(=O)C[C@@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4638759
- Molecule type: Unknown
- Molecular weight: 1218.63
- Heavy atoms: 86
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 14
- TPSA: 342.98
- LogP: 2.28
- Rotatable bonds: 37
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0