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: Cytotoxic activity against human A549 cancer stem cells incubated for 72 hrs by Cell-titer-Glo luminescence 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: Cl.O=C1Nc2ccc(-c3csc(C4CCNCC4)n3)cc2/C1=C/c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3730184
- Molecule type: Small molecule
- Molecular weight: 463.01
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.81
- LogP: 5.67
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## 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 2040; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3731415
- Molecule type: Small molecule
- Molecular weight: 539.71
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.12
- LogP: 5.99
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Drug resistance against methicillin-resistant Staphylococcus aureus ATCC 43300 assessed as increase in MIC measured after 10 passaging for 24 hrs
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc3scnc23)n1
- Properties:
- ChEMBL ID: CHEMBL5405387
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.64
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- 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: Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3scnc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5411835
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.64
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK phosphorylation in human A-431 cells at 1 to 1000 nM by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5182567
- Molecular weight: 408.26
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5208454
- Molecular weight: 444.72
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 5.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin-like activity of human 20S proteasome
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)B(O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL503358
- Molecule type: Small molecule
- Molecular weight: 609.53
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 136.99
- LogP: 3
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.4; units nM; pChEMBL 8.36

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)B(O)O)C(C)C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL483948
- Molecule type: Small molecule
- Molecular weight: 477.8
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 0.87
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1 in human HeLa cells nuclear extract incubated for 30 mins by multiplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.85; units nM; pChEMBL 9.07

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

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 9.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4872922
- Molecule type: Unknown
- Molecular weight: 526.51
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 6.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4875481
- Molecule type: Unknown
- Molecular weight: 534.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 7.41
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPARdelta receptor by cell based transactivation assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C(=O)c2ccc(OC)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL492535
- Molecule type: Small molecule
- Molecular weight: 529.63
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 6.54
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4450; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL492324
- Molecule type: Small molecule
- Molecular weight: 499.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 6.54
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse BMDM cells assessed as cell viability measured after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: BMDM
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Fc1ccc2scc(-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4217754
- Molecule type: Small molecule
- Molecular weight: 476.02
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 36.95
- LogP: 7.5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6620; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Fc1ccc2scc(-c3ccc(F)c(CNCCCNc4ccnc5cc(Cl)ccc45)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4545723
- Molecule type: Unknown
- Molecular weight: 494.01
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 36.95
- LogP: 7.64
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL1933516
- Molecule type: Small molecule
- Molecular weight: 450.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1933502
- Molecule type: Small molecule
- Molecular weight: 406.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse MigA9 cells harboring mouse Hoxa9 gene incubated for 72 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: MigA9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1232046
- Molecule type: Small molecule
- Molecular weight: 360.45
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 128.42
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9970; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4868476
- Molecule type: Unknown
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 128.67
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse FM3A cells
- Assay organism: Mus musculus
- Assay cell type: FM3A
- Target name: FM3A
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1
- Properties:
- ChEMBL ID: CHEMBL496320
- Molecule type: Small molecule
- Molecular weight: 420.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.32
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC2CCCCC2)C3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL526096
- Molecule type: Small molecule
- Molecular weight: 489.66
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.05
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of RAR in mouse F9 cells assessed as increase in CYP26A1 mRNA level at 10 uM after 48 hrs by RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: F9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL1410398
- Preferred name: PIMARIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## 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: C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL1735595
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 spheroids expressing carbonic anhydrase 9/12 assessed as cell viability at 100 uM after 24 hrs by WST8 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL3823200
- Molecule type: Small molecule
- Molecular weight: 983.11
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 399.08
- LogP: -1.31
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- 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: NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1
- Properties:
- ChEMBL ID: CHEMBL88115
- Molecule type: Small molecule
- Molecular weight: 280.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 152.34
- LogP: -1.01
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human TK10 cells at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: TK-10
- Target name: TK-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(c3ccccc3)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4101496
- Molecule type: Small molecule
- Molecular weight: 505.02
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.75
- LogP: 8
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.25

## 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: COc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4088604
- Molecule type: Small molecule
- Molecular weight: 414.89
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.22
- LogP: 6.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at adrenergic alpha 1 receptor in rat striatal membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22.39; units nM; pChEMBL 7.65

## Query Molecule B
- Canonical SMILES: c1ccc(N2CCN(CCCOc3ccc4[nH]cnc4c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL396882
- Molecule type: Small molecule
- Molecular weight: 336.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.39
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.58