jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of LC3B mRNA expression in TFEB knockout human HeLa cells at 10 uM incubated for 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(CC1CCOCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL4450526
- Molecule type: Unknown
- Molecular weight: 434.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.72
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## 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: Fc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)OCO5)c2c1
- Properties:
- ChEMBL ID: CHEMBL5561849
- Molecular weight: 436.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.72
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CX3C chemokine receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4577003
- Molecule type: Unknown
- Molecular weight: 538.08
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.88
- LogP: 5.27
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1263
- Preferred name: SALMETEROL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 4.11
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C2\CCCCCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL29737
- Molecule type: Small molecule
- Molecular weight: 243.35
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- 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 GI50; value 81470.43; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCCO
- Properties:
- ChEMBL ID: CHEMBL47405
- Preferred name: ETANIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 214.18
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.29
- LogP: -1.1
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxicity against Arachis hypogaea (peanut) assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay
- Assay organism: Arachis hypogaea
- Target name: Arachis hypogaea
- Target type: ORGANISM
- Target organism: Arachis hypogaea

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(CC)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
- Properties:
- ChEMBL ID: CHEMBL2230067
- Molecule type: Small molecule
- Molecular weight: 444.46
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
- Properties:
- ChEMBL ID: CHEMBL2133606
- Preferred name: FLUMIOXAZIN
- Molecule type: Small molecule
- Molecular weight: 354.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.92
- LogP: 1.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of plasmin
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL59704
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.12
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCOc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
- Properties:
- ChEMBL ID: CHEMBL64838
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.01
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2391406
- Molecule type: Small molecule
- Molecular weight: 407.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.04
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52520; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL2391411
- Molecule type: Small molecule
- Molecular weight: 376.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SH2 domain-containing protein 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2326990
- Molecule type: Small molecule
- Molecular weight: 609.53
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 203.58
- LogP: 2.59
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2326989
- Molecule type: Small molecule
- Molecular weight: 641.62
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 166.28
- LogP: 4.36
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Mucor plumbeus
- Target type: ORGANISM
- Target organism: Mucor plumbeus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4287284
- Molecule type: Small molecule
- Molecular weight: 498.61
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 161.59
- LogP: 3.94
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.18

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4283521
- Molecule type: Small molecule
- Molecular weight: 494.58
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 158.43
- LogP: 4.84
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4cn(CCCCCCC(=O)NO)nn4)cn1c23
- Properties:
- ChEMBL ID: CHEMBL4643070
- Molecule type: Unknown
- Molecular weight: 585.64
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 144.05
- LogP: 2.25
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCCC(=O)O)nn4)cn1c23
- Properties:
- ChEMBL ID: CHEMBL4646192
- Molecule type: Unknown
- Molecular weight: 569.64
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.82
- LogP: 2.4
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B in MT4 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1c2c(cc3cccnc3c2O)CN1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL211634
- Molecule type: Small molecule
- Molecular weight: 308.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.43
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL212320
- Molecule type: Small molecule
- Molecular weight: 409.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.04
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TAFI in Sprague-Dawley rat blood TAFI incubated for 2 mins using hippuryl-arginine as substrate by thromboelastometry analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Carboxypeptidase B2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL4878039
- Molecule type: Unknown
- Molecular weight: 438.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.68
- LogP: 2.26
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 389; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cn1
- Properties:
- ChEMBL ID: CHEMBL4858095
- Molecule type: Unknown
- Molecular weight: 447.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.98
- LogP: 2.8
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
- Properties:
- ChEMBL ID: CHEMBL3590367
- Molecule type: Unknown
- Molecular weight: 2481.81
- Heavy atoms: 179
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 27
- TPSA: 937.16
- LogP: -4.33
- Rotatable bonds: 38
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CCOC(=O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)OCC)C3=O
- Properties:
- ChEMBL ID: CHEMBL2409076
- Molecule type: Small molecule
- Molecular weight: 438.39
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 127.36
- LogP: 1.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to N-terminal GST tagged CNK PH domain (unknown origin) by SPR spectroscopy
- Assay organism: Homo sapiens
- Target name: Connector enhancer of kinase suppressor of ras 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(/C=C/C(=O)N2CCN(C)CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL4278527
- Molecule type: Small molecule
- Molecular weight: 465.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.41
- LogP: 2.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1c(/C=C/C(=O)N2CCOCC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL4277129
- Molecule type: Small molecule
- Molecular weight: 452.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.4
- LogP: 2.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human PC-3 cells assessed as reduction in cell proliferation measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1C1Nc2ccc3ccccc3c2C2C=CCC21
- Properties:
- ChEMBL ID: CHEMBL4797715
- Molecule type: Unknown
- Molecular weight: 331.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 6.32
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## 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: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat at 5 mg/kg, iv
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCc1ccccc1OCCNCC.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3277475
- Molecule type: Small molecule
- Molecular weight: 353.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 3.34
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCc1ccccc1OCCCNC(C)C.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3277476
- Molecule type: Small molecule
- Molecular weight: 381.51
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 4.12
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
- Assay tissue: Brain
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2nc(/C=C/c3cccc(F)c3)[nH]c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL284571
- Molecule type: Small molecule
- Molecular weight: 356.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## 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 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)[nH]c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL28395
- Molecule type: Small molecule
- Molecular weight: 372.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.78