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: Antiproliferative activity against human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL456318
- Molecule type: Small molecule
- Molecular weight: 487.39
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 217.62
- LogP: 1.18
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N3CCN(C(=O)N(CC)CC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL449926
- Molecule type: Small molecule
- Molecular weight: 627.57
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 241.17
- LogP: 1.7
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity on unpurified recombinant Phosphodiesterase 4D
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NOC(C(=O)NO)C2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL307646
- Molecule type: Small molecule
- Molecular weight: 320.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.38
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NCC(=O)NO)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL91571
- Molecule type: Small molecule
- Molecular weight: 308.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.89
- LogP: 1.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@](C)(/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C=C/N1CCN(C)CC1)CC=O
- Properties:
- ChEMBL ID: CHEMBL4096051
- Molecule type: Small molecule
- Molecular weight: 514.71
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.15
- LogP: 4.4
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12360; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)c2ccccc2)[C@](C)(O)/C=C/C(=O)/C(CO)=C\C1
- Properties:
- ChEMBL ID: CHEMBL4091406
- Molecule type: Small molecule
- Molecular weight: 438.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.72
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4448806
- Molecule type: Unknown
- Molecular weight: 332.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4472858
- Molecule type: Unknown
- Molecular weight: 350.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc2c(c1)c(C(=O)c1ccc(OC)cc1)cn2CC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4287330
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(F)cc3C)cn2)cn1
- Properties:
- ChEMBL ID: CHEMBL467378
- Molecule type: Small molecule
- Molecular weight: 376.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.61
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 6538 at 200 ug/disk by agar diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL463973
- Molecule type: Small molecule
- Molecular weight: 398.68
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)CO
- Properties:
- ChEMBL ID: CHEMBL463773
- Preferred name: GANODEROL A
- Molecule type: Small molecule
- Molecular weight: 438.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.45

## 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: Inhibition of PKA (unknown origin) using CREBtide as substrate by ADP-Glo kinase assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)O)c2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3810250
- Molecule type: Small molecule
- Molecular weight: 409.38
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 136.21
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78100; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL384073
- Preferred name: GSK-180736A
- Molecule type: Small molecule
- Molecular weight: 365.37
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 98.91
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(CC)N1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL1630300
- Molecule type: Small molecule
- Molecular weight: 607.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 60.42
- LogP: 6.57
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 185; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
- Properties:
- ChEMBL ID: CHEMBL1630624
- Molecule type: Small molecule
- Molecular weight: 565.57
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 60.42
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Nitric Oxide Synthase, Neuronal (nNOS) at 10 µM in the Eurofins-Panlabs enzyme assay (Eurofins_assay_142000)
- Assay organism: Rattus sp.
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2048623
- Molecule type: Small molecule
- Molecular weight: 526.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 5.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.39

## 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; relation =; value -7; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5410211
- Molecular weight: 426.91
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.34
- LogP: -0.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL121913
- Molecule type: Small molecule
- Molecular weight: 391.86
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.81
- LogP: 1.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: [3H]C([3H])([3H])n1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL518682
- Molecule type: Small molecule
- Molecular weight: 399.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.64
- LogP: 1.6
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4523032
- Molecule type: Unknown
- Molecular weight: 468.99
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.64
- LogP: 5.49
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## 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 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cl.Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(C2(N)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4544109
- Molecule type: Unknown
- Molecular weight: 469.98
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.53
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALR1 in Wistar rat kidney assessed as reduction in NADPH consumption using sodium D-glucuronate and NADPH as substrate preincubated for 1 mins followed by substrate addition and measured upto 4 mins by spectrophotometric analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Kidney
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4864396
- Molecule type: Unknown
- Molecular weight: 382.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 3.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2850; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4864415
- Molecule type: Unknown
- Molecular weight: 354.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bFGF-induced angiogenesis in HUVEC on Matrigel assessed as endothelial morphogenesis at 1 uM after 16 hrs by microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL570324
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 215.6
- LogP: -2.06
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## 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: N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL572085
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 215.6
- LogP: -2.06
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNc1nc(SC)nc2c1ccn2Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4060213
- Molecule type: Small molecule
- Molecular weight: 344.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.74
- LogP: 4.55
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## 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: CSc1nc(N2CCOCC2)c2ccn(Cc3ccc(F)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4100526
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.18
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AXL (unknown origin) incubated for 1 hr by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
- Properties:
- ChEMBL ID: CHEMBL3818247
- Preferred name: DALMELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 90.44
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8690; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.52