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 recombinant VEGFR2 (unknown origin) incubated for 120 mins by Perkin Elmer electrophoretic mobility shift platform method
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2029988
- Preferred name: CEP-32496
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 517.46
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.63
- LogP: 5.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5171764
- Molecular weight: 533.61
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.53
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT 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: Cc1cn([C@H]2SC[C@](C)(O)[C@@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2387322
- Molecule type: Small molecule
- Molecular weight: 258.3
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.32
- LogP: -0.8
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C[C@@]1(O)CS[C@@H](n2ccc(N)nc2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2385103
- Molecule type: Small molecule
- Molecular weight: 243.29
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.37
- LogP: -0.82
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PI3Kalpha by high throughput assay
- 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: N#Cc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL2152268
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.49
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c[nH]c3ncc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1289468
- Molecule type: Small molecule
- Molecular weight: 485.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.31
- LogP: 5.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity after 48 hrs against Plasmodium falciparum Dd2 by [3H]hypoxanthine uptake
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1236460
- Preferred name: THIOSTREPTON
- Molecule type: Unknown
- Molecular weight: 1664.92
- Heavy atoms: 114
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 31
- TPSA: 562.74
- LogP: 0.77
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2107; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL849
- Preferred name: TRICLOSAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 289.54
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug conversion in Sprague-Dawley rat plasma assessed as SN38 formation at 4 mg measured within 2 hrs by UV-based RP-HPLC analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL4552470
- Molecule type: Unknown
- Molecular weight: 1111.24
- Heavy atoms: 78
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 23
- TPSA: 255.4
- LogP: 3.04
- Rotatable bonds: 48
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL4474341
- Molecule type: Unknown
- Molecular weight: 951.03
- Heavy atoms: 67
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 20
- TPSA: 227.71
- LogP: 2.42
- Rotatable bonds: 38
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(C2=Nc3ccc(F)cc3CN2/N=C\c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5283543
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.96
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1O)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL5206193
- Molecular weight: 365.35
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.16
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 9.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Inhibition Assay: The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that described hereinabove. The relevant enzyme (3000 ng/mL or 2000 ng/mL respectively, 2.5 μL) is incubated with the test compound (either 4 μg/mL, 0.4 μg/mL, 0.04 μg/mL, or 0 μg/mL, 2.5 μL each) for 2 hr at RT. The FRET peptides (8 μM, 2.5 μL), and appropriate ATP solutions (2.5 μL, 800 μM for c-Src, and 60 μM ATP for Syk) are then added to the enzymes/compound mixtures and incubated for 1 hr. Development reagent (protease, 5 μL) is added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CC(N)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCC(CO)(CO)CO
- Properties:
- ChEMBL ID: CHEMBL5797102
- Molecular weight: 780.88
- Heavy atoms: 57
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 226.62
- LogP: 5.45
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54; comment 762375

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc([S+](C)[O-])c4OC)c4ccccc34)ccn2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL6004452
- Molecular weight: 654.79
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.03
- LogP: 8.48
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
- Target name: Cathepsin L2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCNC(=O)[C@H](Cc1cccc(-c2ccncc2)c1)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL556504
- Molecule type: Small molecule
- Molecular weight: 384.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.88
- LogP: 2.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CCN)o2)c1)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL555122
- Molecule type: Small molecule
- Molecular weight: 478.56
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 164.75
- LogP: 1.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: SK-N-MC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1828758
- Molecule type: Small molecule
- Molecular weight: 302.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.52
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL390195
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine resistant Plasmodium falciparum FcB1 assessed as parasitic growth inhibition measured after 48 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@@H]2C[C@@H]3CC[C@H]4OC(C(F)(F)F)=C(COCCOC(=O)CCC(=O)OC(c5cc(C(F)(F)F)nc6c(C(F)(F)F)cccc56)C5CCCCN5)[C@H](C1)[C@]24OO3
- Properties:
- ChEMBL ID: CHEMBL5400440
- Molecular weight: 838.76
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 114.44
- LogP: 8.47
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.1

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CC1=C(CN2CCCCC2C(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)[C@@H]2C[C@@H](C)C[C@@H]3C[C@]4(C)CC[C@@H](O1)[C@@]32OO4
- Properties:
- ChEMBL ID: CHEMBL5411717
- Molecular weight: 654.69
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.05
- LogP: 8.14
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase subunit KCP2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 164.46; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
- Assay organism: Rattus norvegicus
- Assay tissue: Prostate gland
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)CCC2C3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)C3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL45083
- Molecule type: Small molecule
- Molecular weight: 416.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.51
- LogP: 4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1908363
- Preferred name: ZANOTERONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 416.59
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.19
- LogP: 3.01
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus at 30 ug/disk by agar diffusion assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(OC(=O)c2c[nH]c3cc(Br)c(O)cc23)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1915724
- Preferred name: HERDMANINE D
- Molecule type: Small molecule
- Molecular weight: 419.23
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 125.64
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.37

## 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: N=C(N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2ccc(O)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1915723
- Preferred name: HERDMANINE C
- Molecule type: Small molecule
- Molecular weight: 414.42
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.83
- LogP: 1.06
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant AXL assessed as 33Pi incorporation after 60 mins by scintillation counting
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL1812030
- Preferred name: MYROCIN D
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.56

## 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: C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL516554
- Preferred name: MYROCIN A
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.9
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CYP450 (unknown origin) at 10 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
- Properties:
- ChEMBL ID: CHEMBL4748782
- Molecule type: Unknown
- Molecular weight: 650.75
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.17
- LogP: 5.93
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## 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: Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
- Properties:
- ChEMBL ID: CHEMBL4753379
- Molecule type: Unknown
- Molecular weight: 632.76
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.17
- LogP: 5.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0