jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at guinea pig atrium beta-adrenoceptor assessed as inhibition of isoprenaline-induced effect
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(CNC(C)C)COc1cccc(C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3228943
- Molecule type: Small molecule
- Molecular weight: 273.8
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3890.45; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Cc1cccc(OCC(CCl)NC(C)C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3228946
- Molecule type: Small molecule
- Molecular weight: 278.22
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3775190
- Molecule type: Small molecule
- Molecular weight: 366.2
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.5
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Oc3cccc(O)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3775672
- Molecule type: Small molecule
- Molecular weight: 298.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.7
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL169
- Preferred name: URSOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22960; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL410525
- Preferred name: O-ACETYLURSOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 498.75
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 7.66
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells assessed as inhibition of cell proliferation incubated for 72 hrs by WST assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNCC(O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL5434797
- Molecular weight: 369.42
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.93
- LogP: 2.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1050; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(OCC(O)CNCCO)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL5397403
- Molecular weight: 371.39
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.16
- LogP: 1.49
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Melatonin receptor type 1C
- Target type: SINGLE PROTEIN
- Target organism: Xenopus laevis

## Reference Molecule A
- Canonical SMILES: CCCC(=O)NCC(C)(C)c1cc(OC)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4454811
- Molecule type: Unknown
- Molecular weight: 267.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=O)NCC(C)(C)c1ccc(F)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4538708
- Molecule type: Unknown
- Molecular weight: 253.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.64
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3217000
- Molecule type: Small molecule
- Molecular weight: 520.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.17
- LogP: 5.93
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- 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: CCOc1ccc(Cc2nc3cc(NC(=N)N[N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3215668
- Molecule type: Small molecule
- Molecular weight: 526.47
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.34
- LogP: 4.34
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells by CCK assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL399910
- Preferred name: PINOCEMBRIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.8
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL128000
- Preferred name: BUTEIN
- Molecule type: Small molecule
- Molecular weight: 272.26
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Respiratory syncytial virus B WST RNA-directed RNA polymerase L infected in human Hep2 cells assessed as reduction in virus-induced cytopathic effect measured after 6 days by resazurin dye based fluorescence assay
- Assay organism: Human respiratory syncytial virus B
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4062782
- Molecule type: Small molecule
- Molecular weight: 694.86
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.45
- LogP: 7.99
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.3; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5c(F)cccc5[nH]4)sc3-c3ccccc32)cc1)c1cccnc1N1CC2(CCOCC2)C1
- Properties:
- ChEMBL ID: CHEMBL4087673
- Molecule type: Small molecule
- Molecular weight: 684.8
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.45
- LogP: 7.56
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
- Assay organism: Homo sapiens
- Assay cell type: V79MZh
- Target name: Cytochrome P450 11B1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(=O)c(Cn3ccnc3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL3794161
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 372.1; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: O=c1c(Cc2ccncc2)coc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3794430
- Molecule type: Small molecule
- Molecular weight: 237.26
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.1
- LogP: 2.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Intrinsic cytotoxicity against human MCF7/ADR cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@]2(OC(C)=O)[C@H](O)[C@](C)(O)/C=C/C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4528921
- Molecule type: Unknown
- Molecular weight: 782.88
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 171.96
- LogP: 6.21
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64200; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL348475
- Preferred name: TARIQUIDAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 646.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.37
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human PDL-1 in human HCC827 cells at 1 uM measured after 8 hrs by Alexa flour-555 and Alexa Fluor-649 double staining based immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(COc2ncnc(NCCNC(=O)CCc3cn(CCNC(=O)CCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)n2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5083173
- Molecule type: Unknown
- Molecular weight: 713.87
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 189.97
- LogP: 2.63
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.08

## 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: CC(=O)NCCNc1nc(NCc2cn(CCNC(=O)CCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)nc(OCc2cccc(-c3ccccc3)c2C)n1
- Properties:
- ChEMBL ID: CHEMBL5089847
- Molecule type: Unknown
- Molecular weight: 728.88
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 202
- LogP: 2.63
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HeLa cells assessed as change in phenotypic response
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3781316
- Molecule type: Small molecule
- Molecular weight: 269.13
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.88

## 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: Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3782004
- Molecule type: Small molecule
- Molecular weight: 295.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE3 by Biomol Green quantizyme assay system
- Assay organism: Homo sapiens
- Target name: Phosphodiesterase 3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(Cc2ccc(Br)cc2)c(=O)[nH]c1C
- Properties:
- ChEMBL ID: CHEMBL2069915
- Molecule type: Small molecule
- Molecular weight: 350.21
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38500; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(Cc2ccccc2Cl)c(=O)[nH]c1C
- Properties:
- ChEMBL ID: CHEMBL2069919
- Molecule type: Small molecule
- Molecular weight: 291.73
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Family selectivity: Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1792, AID1796, AID1823, AID2532, AID2538, AID2539, AID2541, AID2545, AID2556, AID2664, AID2752, AID2773, AID2808, AID2819, AID434953, AID434974, AID434997, AID463255, AID488778, AID504381, AID504410] Panel member name: NOX2 Selectivity
- Target name: Cytochrome b-245 heavy chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL541018
- Molecule type: Small molecule
- Molecular weight: 267.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.03
- LogP: 4.91
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.62

## 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 IC50; relation =; value 9000; units nM; pChEMBL 5.05; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc2c(c1)Nc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL407734
- Molecule type: Small molecule
- Molecular weight: 241.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 4.1
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of PTEN mRNA expression in human MCF7 cells at 2 uM after 48 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4167036
- Molecule type: Small molecule
- Molecular weight: 454.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101.13
- LogP: 4.02
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## 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: COc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4174921
- Molecule type: Small molecule
- Molecular weight: 424.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.9
- LogP: 4.02
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1