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 human recombinant BRAF V600E mutant using MEK1 as substrate measured after 1 hr by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12
- Properties:
- ChEMBL ID: CHEMBL1822256
- Molecule type: Small molecule
- Molecular weight: 459.43
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.07
- LogP: 3.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
- Properties:
- ChEMBL ID: CHEMBL1229517
- Preferred name: VEMURAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 489.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neurotoxicity against Sprague-Dawley rat primary cortical neurons at 10 uM incubated for 24 hrs by HCS analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Cortical neurone
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)NCCNC(=O)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL5420827
- Molecular weight: 487.99
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 182.88
- LogP: -1.23
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.17

## 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: CCCN1CCC(CNC(=O)c2cc(C(=O)NCCO)cc(C(=O)NCCO)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5437082
- Molecular weight: 434.54
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 131
- LogP: -0.02
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Olaparib-resistant HCT116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## 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: Cl.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5558051
- Molecular weight: 745.22
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 139.2
- LogP: 5.28
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LoVo cells assessed as BrdU incorporation after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CCCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL484555
- Molecule type: Small molecule
- Molecular weight: 456.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.03
- LogP: 3.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 610; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL478409
- Molecule type: Small molecule
- Molecular weight: 430.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.03
- LogP: 2.9
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against coagulation factor VIIa
- Target name: Coagulation factor VII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(N)=NCCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL265315
- Molecule type: Small molecule
- Molecular weight: 422.96
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 139.83
- LogP: 0.32
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
- Properties:
- ChEMBL ID: CHEMBL284436
- Molecule type: Small molecule
- Molecular weight: 436
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 123.5
- LogP: 0.61
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL248324
- Molecule type: Small molecule
- Molecular weight: 446.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.03
- LogP: 5.16
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CC(C)(Oc1cccc(CN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL247919
- Molecule type: Small molecule
- Molecular weight: 446.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.03
- LogP: 5.16
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAO-B using p-tyramine substrate by fluorometric method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL92401
- Preferred name: IPRONIAZID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7540; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)c1cc2cc(Br)cc(O)c2oc1=O
- Properties:
- ChEMBL ID: CHEMBL1796807
- Molecule type: Small molecule
- Molecular weight: 345.15
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.51
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Ceramide glucosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4297611
- Preferred name: VENGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 389.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.46
- LogP: 4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## 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: CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2024680
- Molecule type: Small molecule
- Molecular weight: 427.74
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 7.38
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferation incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(C)(C)CCc1c(O)c(O)cc2oc3c4c(c(CC=C(C)C)c(O)c3c(=O)c12)OC(C)(C)C=C4
- Properties:
- ChEMBL ID: CHEMBL4854262
- Molecule type: Unknown
- Molecular weight: 494.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9600; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
- Properties:
- ChEMBL ID: CHEMBL46286
- Preferred name: OMACETAXINE MEPESUCCINATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 545.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 123.99
- LogP: 2.58
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on host cell immune response in human THP1 cells assessed as upregulation of IL-8 mRNA expression at 2 uM after 24 hrs by RT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OC(=C(Br)Br)C2CCCC12
- Properties:
- ChEMBL ID: CHEMBL4175920
- Molecule type: Small molecule
- Molecular weight: 295.96
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.92
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.64

## 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: Cc1cccc2c1C(=O)OC2=C(Br)Br
- Properties:
- ChEMBL ID: CHEMBL4168890
- Molecule type: Small molecule
- Molecular weight: 317.96
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.58
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## 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: Antagonist activity at CXCR2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12
- Properties:
- ChEMBL ID: CHEMBL446458
- Molecule type: Small molecule
- Molecular weight: 384.43
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 90.9
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
- Properties:
- ChEMBL ID: CHEMBL4297480
- Preferred name: SX-682
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.21
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.57
- LogP: 2.74
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against doxorubicin-sensitive human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL454803
- Preferred name: 4'-O-ACETYLPATENTIFLORIN B
- Molecule type: Small molecule
- Molecular weight: 568.53
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 148.44
- LogP: 2.7
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(-c3ccc4c(c3)OCO4)c3c(c(OC)c2c1O)COC3=O
- Properties:
- ChEMBL ID: CHEMBL518690
- Preferred name: JUSTICINOL
- Molecule type: Small molecule
- Molecular weight: 410.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human recombinant mineralocorticoid receptor expressed in HEK-293 cells after 24 hrs assessed as inhibition of aldosterone-induced receptor activity by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NC[C@@H](N)C(=O)O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2440896
- Molecule type: Small molecule
- Molecular weight: 416.56
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.49
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.64

## 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: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2440888
- Preferred name: 11BETA-HYDROXYPROGESTERONE
- Molecule type: Small molecule
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.69
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(CCc1c[nH]c2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL283758
- Molecule type: Small molecule
- Molecular weight: 554.58
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 167.54
- LogP: 3.9
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(CCc1cccc2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL25269
- Molecule type: Small molecule
- Molecular weight: 565.61
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 151.75
- LogP: 4.57
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of f10a
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N2CCC(C(=O)NCCN)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3706845
- Molecule type: Small molecule
- Molecular weight: 630.73
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 205.61
- LogP: 0.95
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.13

## 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 Ki; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL212271
- Molecule type: Small molecule
- Molecular weight: 578.7
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 198.56
- LogP: 0.56
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.25