jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Inosine-uridine preferring nucleoside hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Crithidia fasciculata

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1N=CC2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3827395
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 136.88
- LogP: -2.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2C[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3828258
- Molecule type: Small molecule
- Molecular weight: 280.29
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 142.34
- LogP: -2.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells at 50 uM
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2cc3c(CO)cc4cc(O)cc(O)c4c3oc-2cc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL4639125
- Molecule type: Unknown
- Molecular weight: 390.35
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.22

## 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: CC(C)=CCc1ccc(O)c(C2c3c(O)cc(C(=O)O)cc3C(=O)N2CCO)c1O
- Properties:
- ChEMBL ID: CHEMBL4644842
- Molecule type: Unknown
- Molecular weight: 413.43
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 138.53
- LogP: 2.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL/6 mouse assessed as inhibition of LPS-induced neutrophil filtration in lung by measuring myeloperoxidase activity at 10 to 20 mg/kg, ip pretreated for 30 mins followed by LPS addition measured after 6 hrs by Giemsa staining-based assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4438421
- Molecule type: Unknown
- Molecular weight: 327.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## 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: Cn1c(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4455168
- Molecule type: Unknown
- Molecular weight: 339.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 4.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human-mouse chimeric GPR119 expressed in tetracycline-induced Flp-In-T-Rex-HEK293 cells assessed as accumulation of cAMP after 50 mins by HTRF assay
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(N5CCC(O)C5=O)c(C)n4)cc3Cl)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3287200
- Molecule type: Small molecule
- Molecular weight: 539.04
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.68
- LogP: 3.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(N5CCC(O)C5=O)c(C)n4)c(=O)c3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3287203
- Molecule type: Small molecule
- Molecular weight: 504.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.68
- LogP: 2.43
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against mouse Melanocortin 3 receptor
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
- Properties:
- ChEMBL ID: CHEMBL428134
- Molecule type: Small molecule
- Molecular weight: 4241.19
- Heavy atoms: 282
- Hydrogen bond donors: 50
- Hydrogen bond acceptors: 66
- TPSA: 1550.68
- LogP: -10.21
- Rotatable bonds: 51
- Ring count: 12
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8.32; units nM; pChEMBL 8.08

## Query Molecule B
- Canonical SMILES: C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2370695
- Molecule type: Protein
- Molecular weight: 1310.44
- Heavy atoms: 95
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 16
- TPSA: 502.27
- LogP: -3.15
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in Wistar rat assessed as reduction in formalin-induced flitching in inflammatory phase at 10 mg/kg, ip incubated for 30 mins followed by formalin addition and observed for 60 mins
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](N)Cc1cn(-c2nc(Cl)nc(N3CCCCC3)n2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4640256
- Molecule type: Unknown
- Molecular weight: 414.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.16
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- 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: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of murine mammary carcinoma FM3A cell proliferation
- Assay organism: Mus musculus
- Assay cell type: FM3A
- Target name: FM3A
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=Cc1cc(=O)[nH]c(=O)n1C1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL611519
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.21
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL302830
- Molecule type: Small molecule
- Molecular weight: 291.27
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid peroxidation after 120 mins by spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCC(=NNC(=O)c2ccc(C)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3884946
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52540; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3883826
- Molecule type: Small molecule
- Molecular weight: 459.46
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.77
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HUVEC assessed as cell viability at 50 ug/ml
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)/C=C/[C@H]1C[C@@H](O)[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL1760125
- Molecule type: Small molecule
- Molecular weight: 221.28
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: -0.82
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.58

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: O=C(/C=C/[C@H]1C[C@@H](O)[C@@H](O)C1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1760101
- Molecule type: Small molecule
- Molecular weight: 247.29
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 1.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1236962
- Preferred name: OMIPALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 505.51
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.96
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.55; units nM; pChEMBL 9.26

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4288258
- Molecule type: Small molecule
- Molecular weight: 478.86
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.66
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) in presence of ATP
- Assay organism: Homo sapiens
- Target name: Centromere-associated protein E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5712053
- Molecular weight: 482.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.65
- LogP: 4.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7367; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4303470
- Preferred name: GSK-923295A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 592.14
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.2
- LogP: 4.51
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in BALB/c mouse kidney xenografted with human KB cells at 10 nmol measured for 8 hrs
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Assay cell type: KB
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C2=C(SC[C@@H](NC(=O)CC[C@H](NC(=O)CNC(=O)Cc3cc4c(=O)[nH]c(N)nc4[nH]3)C(=O)O)C(=O)O)C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5639705
- Molecular weight: 1188.42
- Heavy atoms: 82
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 367.28
- LogP: 4.82
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CNC(=O)Cc4cc5c(=O)[nH]c(N)nc5[nH]4)C(=O)O)cc3)C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5639825
- Molecular weight: 1119.33
- Heavy atoms: 79
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 310.11
- LogP: 6.36
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Endothelin-converting enzyme 1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@H](NP(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[K+].[K+].[K+]
- Properties:
- ChEMBL ID: CHEMBL281785
- Molecule type: Small molecule
- Molecular weight: 511.64
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 160.24
- LogP: -10.21
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CCCC(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL279255
- Molecule type: Small molecule
- Molecular weight: 453.48
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 151.75
- LogP: 2.59
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell viability after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL458603
- Molecule type: Small molecule
- Molecular weight: 436.75
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.89
- LogP: 6.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.26

## 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: COc1cccc(-c2nc(SC)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3822867
- Molecule type: Small molecule
- Molecular weight: 282.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.01
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=CC[C@@H]5[C@H](C)[C@@]6(OC[C@]45C(=O)C[C@@H]3[C@@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@](C)(CO)C[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL269081
- Preferred name: CEPHALOSTATIN 1
- Molecule type: Small molecule
- Molecular weight: 911.19
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 180.92
- LogP: 5.5
- Rotatable bonds: 1
- Ring count: 13
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 13.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 0; units nM; pChEMBL 12.55
- type ED50; relation =; value 0; units nM; pChEMBL 13.62

## Query Molecule B
- Canonical SMILES: C[C@@H]1C2(OC3C=C4C5CCC6Cc7nc8c(nc7C[C@]6(C)C5C[C@@H](O)[C@]4(C)C31O)CC1CCC3C(CC(=O)[C@]45CO[C@@]6(OC(C)(C)C[C@H]6O)[C@@H](C)C4CCC35)[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL414335
- Preferred name: DIHYDROCEPHALOSTATIN 1
- Molecule type: Small molecule
- Molecular weight: 913.21
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 180.92
- LogP: 5.58
- Rotatable bonds: 1
- Ring count: 13
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 13.62