jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in PCFT-mediated [3H]MTX transport at pH 5.5 and 37 degC incubated for 5 mins
- Assay organism: Homo sapiens
- Assay cell type: R2/PCFT4
- Target name: Proton-coupled folate transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1834488
- Molecule type: Small molecule
- Molecular weight: 447.47
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.12
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3335607
- Molecule type: Small molecule
- Molecular weight: 417.49
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 153.96
- LogP: 2.05
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of STEP (unknown origin) in absence of GSH by p-nitrophenyl phosphate hydrolysis assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1cc(C(F)(F)F)cc2c1SSSSS2
- Properties:
- ChEMBL ID: CHEMBL3398248
- Molecule type: Small molecule
- Molecular weight: 347.5
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 12.03
- LogP: 6.19
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Cl.Nc1cc(C(F)(F)F)cc2c1SSSSS2
- Properties:
- ChEMBL ID: CHEMBL3398242
- Molecule type: Small molecule
- Molecular weight: 355.91
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 26.02
- LogP: 5.77
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2ccc(CN)cc2c1C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4078759
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.12
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: CN(C)Cc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4064291
- Molecule type: Small molecule
- Molecular weight: 443.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C2CCCC1(c1cccc(O)c1)CCN2CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL334898
- Molecule type: Small molecule
- Molecular weight: 335.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14.5; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: O=C1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2113282
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of boc-pentagastrin-induced cell proliferation in human MIAPaCa2 cells at 1 to 10 uM up to 120 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2c(N/N=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4283467
- Molecule type: Small molecule
- Molecular weight: 395.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.38
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.52

## 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: CCOc1ccc(-n2c(NNC(=S)Nc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4279660
- Molecule type: Small molecule
- Molecular weight: 510.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 80.21
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
- Assay organism: Mus musculus
- Assay cell type: Shh Light II
- Target name: Sonic hedgehog protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3ncc[nH]3)c2)cc(OCC)c1OCC
- Properties:
- ChEMBL ID: CHEMBL584473
- Molecule type: Small molecule
- Molecular weight: 429.9
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.47
- LogP: 5.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc(OCC)c1OCC
- Properties:
- ChEMBL ID: CHEMBL576414
- Molecule type: Small molecule
- Molecular weight: 497.02
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.68
- LogP: 7.07
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to MINA53 in HEK293T cells assessed as substrate trapping using RPL27A as substrate at 100 uM after 18 hrs by immunoprecipitation analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cnc(SCCc2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5084638
- Molecule type: Unknown
- Molecular weight: 276.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.05
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## 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: O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5070745
- Molecule type: Unknown
- Molecular weight: 290.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.05
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Free fatty acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3353476
- Molecule type: Small molecule
- Molecular weight: 498.05
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 337; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: CC1(C(=O)N(CCCC(=O)O)c2cc(Cl)ccn2)CCN1C(=O)c1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3353520
- Molecule type: Small molecule
- Molecular weight: 471.97
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.81
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLM-14 cells assessed as reduction in cell viability incubated for 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: MOLM-14
- Target name: MOLM-14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL3581647
- Preferred name: BIRABRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 492
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.4
- LogP: 5.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2393130
- Preferred name: APABETALONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.67
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum HSP90 K313Q mutant expressed in yeast assessed as growth inhibition of host after 72 hrs
- Assay organism: Plasmodium falciparum
- Target name: Heat-shock protein
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)CCC=C(C)C)cc12
- Properties:
- ChEMBL ID: CHEMBL3234416
- Molecule type: Small molecule
- Molecular weight: 458.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.48
- LogP: 5
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: RT16
- Target name: Folate receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL225072
- Preferred name: PEMETREXED
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.42
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 0.67
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 388; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
- Properties:
- ChEMBL ID: CHEMBL35482
- Molecule type: Small molecule
- Molecular weight: 267.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.46
- LogP: 3.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 4 hrs followed by FRET-based beta-lactamase fluorescent substrate addition measured after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CC[C@@H](O)C3)no2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL3949785
- Molecule type: Small molecule
- Molecular weight: 537.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 141.58
- LogP: 3.04
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.05; units nM; pChEMBL 10.3

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)CCNC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
- Properties:
- ChEMBL ID: CHEMBL3939008
- Molecule type: Small molecule
- Molecular weight: 481.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.14
- LogP: 3.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 10.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced soluble ULBP3 shedding after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: KM-H2
- Target name: Disintegrin and metalloproteinase domain-containing protein 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1229516
- Molecule type: Small molecule
- Molecular weight: 391.51
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 2.14
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.32

## 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2431027
- Molecule type: Small molecule
- Molecular weight: 685.39
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.06
- LogP: 4.65
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of oseltamivir-resistant Influenza A virus (A/California/08/2009(H1N1)) neuraminidase H274Y mutant expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
- Assay organism: Influenza A virus (A/California/08/2009(H1N1))
- Assay cell type: 293T
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL463095
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5030; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1271157
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.48