jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ASK1 (unknown origin) by competitive TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4783726
- Molecule type: Unknown
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.52
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.87; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3916717
- Preferred name: SELONSERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 445.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.52
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Leishmania braziliensis
- Target type: ORGANISM
- Target organism: Leishmania braziliensis

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2cccc(C)c2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5575225
- Molecular weight: 327.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1450; units nM; pChEMBL 5.84
- type EC50; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: C[C@]12C=C[C@@]3(CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]3CC1)C2
- Properties:
- ChEMBL ID: CHEMBL3589110
- Molecule type: Small molecule
- Molecular weight: 288.48
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.95
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiproliferative activity against human HEK293 cells at 40 uM by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4853717
- Molecule type: Unknown
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.87
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## 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: C/C(=C/COc1ccc(CC(=O)O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4859690
- Molecule type: Unknown
- Molecular weight: 250.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.83
- LogP: 1.72
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Adjuvanted-antitumor vaccine activity in C57BL/6 mouse assessed as potentiation of MUC1 mediated immune response by measuring increase in serum IgG2b level at 4 nmol, ip administered on day 14, 24, 42 and measured after 1 week post last dose by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL4633858
- Molecule type: Unknown
- Molecular weight: 3706.37
- Heavy atoms: 261
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 52
- TPSA: 1352.87
- LogP: -9.11
- Rotatable bonds: 122
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## 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: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL4640431
- Molecule type: Unknown
- Molecular weight: 3706.37
- Heavy atoms: 261
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 52
- TPSA: 1352.87
- LogP: -9.11
- Rotatable bonds: 122
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 17-beta-hydroxysteroid dehydrogenase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc2ncn(Cc3cocn3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5413478
- Molecular weight: 431.24
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.25
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc2ncn(Cc3cccnc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5420979
- Molecular weight: 441.27
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser473 after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL2336321
- Molecule type: Small molecule
- Molecular weight: 492.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 101.94
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC[C@@H](O)C4)nc3n2)cc1CO
- Properties:
- ChEMBL ID: CHEMBL2336332
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 104.07
- LogP: 1.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Sirt2 (25 to 389 residues) expressed in Escherichia coli BL21(DE3) Codon plus RIPL cells using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
- Properties:
- ChEMBL ID: CHEMBL3769988
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.77
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
- Properties:
- ChEMBL ID: CHEMBL3770903
- Molecule type: Small molecule
- Molecular weight: 420.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.77
- LogP: 5.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of METTL3 in human Huh-7 cells assessed as down regulation of m6A RNA level at 2 uM incubated for 72 hrs by colorimetric analysis
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: N6-adenosine-methyltransferase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1OCCc1cn(-c2ccc(-c3c(Cl)cccc3Cl)cc2)c2ccc(-c3ccc(F)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5426510
- Molecular weight: 596.49
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.46
- LogP: 9.73
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.19

## 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)CCN(Cc2ccc(C(=O)NC[C@]3(O)CCCN(c4cc(NCc5ccccc5)ncn4)C3)c(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5279050
- Molecular weight: 558.73
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 113.85
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1nc2cccc(Cl)c2s1
- Properties:
- ChEMBL ID: CHEMBL2048002
- Molecule type: Small molecule
- Molecular weight: 226.69
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 74.79
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(N)ccc1CNC(=O)C1C=CCn2c(=O)n(C(CSc3ccc(Cl)c(Cl)c3)C(=O)N3CCOCC3)c(=O)n21
- Properties:
- ChEMBL ID: CHEMBL32397
- Molecule type: Small molecule
- Molecular weight: 634.55
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 146.48
- LogP: 2.02
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Inhibition assay using HCV NS5B.
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus genotype 1b (strain HC-J4) (HCV)

## Reference Molecule A
- Canonical SMILES: O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS(=O)(=O)C/C=C\CCN1
- Properties:
- ChEMBL ID: CHEMBL3651555
- Molecule type: Small molecule
- Molecular weight: 779.96
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 139.28
- LogP: 6.03
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4; comment 218675

## Query Molecule B
- Canonical SMILES: O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
- Properties:
- ChEMBL ID: CHEMBL3651552
- Molecule type: Small molecule
- Molecular weight: 731.94
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.14
- LogP: 7.32
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL220360
- Preferred name: TARANABANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 515.96
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.01
- LogP: 6.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)C(C)(C)Nc1cc(C(C)(C)C)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL582820
- Molecule type: Small molecule
- Molecular weight: 493.05
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.95
- LogP: 6.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GPIIb/IIIa binding in activated human platelets
- Assay organism: Homo sapiens
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL141289
- Molecule type: Small molecule
- Molecular weight: 486.45
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 166.37
- LogP: 2.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7
- type IC50; relation =; value 302; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL141632
- Molecule type: Small molecule
- Molecular weight: 432.36
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 175.16
- LogP: 1.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL1641880
- Preferred name: EFFUSANIN B
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.98
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2=O
- Properties:
- ChEMBL ID: CHEMBL402260
- Preferred name: XEROPHILUSIN N
- Molecule type: Small molecule
- Molecular weight: 362.42
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 0.93
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Protein phosphatase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4530754
- Molecule type: Unknown
- Molecular weight: 341.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.49
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4459891
- Molecule type: Unknown
- Molecular weight: 323.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.49
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3342527
- Molecule type: Small molecule
- Molecular weight: 315.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 5.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1126; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc(C(=O)N(C)c3ccccc3C)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL3342511
- Molecule type: Small molecule
- Molecular weight: 321.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.65