jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV1 ZM135 gp120 by surface plasmon resonance analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(NCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3037796
- Molecule type: Unknown
- Molecular weight: 3046.81
- Heavy atoms: 209
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 42
- TPSA: 1108.07
- LogP: -7.04
- Rotatable bonds: 42
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.02; units nM; pChEMBL 10.8

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3037785
- Molecule type: Unknown
- Molecular weight: 3047.79
- Heavy atoms: 209
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 42
- TPSA: 1105.27
- LogP: -7.07
- Rotatable bonds: 42
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 10.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCN(C[C@@H]2CO2)C1
- Properties:
- ChEMBL ID: CHEMBL4544821
- Molecule type: Unknown
- Molecular weight: 427.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.73
- LogP: 4.12
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1ccnc(NCc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4799735
- Molecule type: Unknown
- Molecular weight: 497.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.07
- LogP: 5.81
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 258; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNCCCCCCn1ccc(=O)c(OCc2ccccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL4780976
- Molecule type: Unknown
- Molecular weight: 434.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.49
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-virulence activity against Candida albicans SC5314 assessed as inhibition of fungal filamentation by measuring reduction of hyphae formation in RPMI medium upto 10 uM incubated for 3 to 5 days by stereomicroscopic analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: Nc1nnnn1CCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5178083
- Molecular weight: 247.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.88

## 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: CCCn1nnnc1Nc1ccnc(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL5204490
- Molecular weight: 239.67
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.41
- LogP: 1.27
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human recombinant butyrylcholinesterase
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC1CCSS1)NCCCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL424833
- Molecule type: Small molecule
- Molecular weight: 457.71
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 54.02
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.04; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL195179
- Molecule type: Small molecule
- Molecular weight: 443.68
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 54.02
- LogP: 5.75
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant SENP1 catalytic domain expressed in Escherichia coli BL21 (DE3) using SUMO1-AMC as substrate incubated for 10 mins followed by substrate addition by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Sentrin-specific protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)n1cc(COc2ccc3[nH]ccc3c2)c2cc(C(=O)OCc3cc(C#N)[nH]c(=O)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5289965
- Molecular weight: 516.54
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 147.04
- LogP: 3.43
- Rotatable bonds: 7
- 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 = 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: CNC(=O)c1cc(COC(=O)c2ccc3c(c2)c(COc2ccc4[nH]ccc4c2)cn3S(C)(=O)=O)cc(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5289490
- Molecular weight: 548.58
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 152.35
- LogP: 2.91
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
- Target name: Eukaryotic translation initiation factor 4E
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL1423947
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.68
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## 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; value 64000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1460047
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.46
- LogP: 2.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition constant for PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations; Not active
- Assay organism: Plasmodium falciparum
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum K1

## Reference Molecule A
- Canonical SMILES: NC(=O)NC(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL918
- Preferred name: PHENACEMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 0.42
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)Nc1ccc(Cc2ccc(NC(=O)NC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL95806
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 82.26
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in nucleus of human H460 cells at 1 uM incubated for 15 mins by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-n2cc(CCO)nn2)c2ccc(F)cc2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4534217
- Molecule type: Unknown
- Molecular weight: 372.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.03
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## 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: N#Cc1c(-n2cc(CCCCl)nn2)c2ccc(F)cc2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4579135
- Molecule type: Unknown
- Molecular weight: 404.84
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.8
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Porphyromonas gingivalis Beta-carbonic anhydrase compound preincubated for 15 mins by stopped flow CO2 hydrase assay method
- Assay organism: Porphyromonas gingivalis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL21
- Preferred name: SULFANILAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.21
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: -0.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 715; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL7092
- Molecule type: Small molecule
- Molecular weight: 206.65
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: 0.57
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Egl nine homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)nc1O
- Properties:
- ChEMBL ID: CHEMBL5220549
- Molecular weight: 421.22
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 158.58
- LogP: 1.1
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4460; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)c2ncnn12
- Properties:
- ChEMBL ID: CHEMBL4167657
- Molecule type: Small molecule
- Molecular weight: 376.8
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.82
- LogP: 1.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human HT-29 cells assessed as severe weight loss at 80 mg/kg/day administered qd
- Assay organism: Mus musculus
- Assay cell type: HT-29
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3288849
- Molecule type: Small molecule
- Molecular weight: 459.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 4.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCN1CCN(CCC(=O)Nc2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)CC1
- Properties:
- ChEMBL ID: CHEMBL3288853
- Molecule type: Small molecule
- Molecular weight: 439.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at PXR at 2.5 uM
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL535714
- Molecule type: Small molecule
- Molecular weight: 372.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 3.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## 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(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL2017964
- Molecule type: Small molecule
- Molecular weight: 440.35
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 4.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Stearoyl-CoA desaturase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL4287295
- Molecule type: Small molecule
- Molecular weight: 338.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.91
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: Cc1csc(NC(=O)c2ccc(CNc3ccc(Cl)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4280991
- Molecule type: Small molecule
- Molecular weight: 357.87
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.02
- LogP: 4.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of ADH5 expression in Candida albicans 0304103 at 32 ug/mL incubated for 24 hrs by RT q-PCR analysis
- Assay organism: Candida albicans
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)NCc1ccc(C(=O)NO)cc1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL5409678
- Molecular weight: 575.09
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.5
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.22

## 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: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0