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 spheroid formation in human CA2 cells after 7 days by microscopic method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: ClC/C=C/C[N+]12CN3CN(CN(C3)C1)C2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4438024
- Molecule type: Unknown
- Molecular weight: 265.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: -2.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7960; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: C(=C\c1ccccc1)/C[N+]12CN3CN(CN(C3)C1)C2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4446405
- Molecule type: Unknown
- Molecular weight: 292.81
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: -1.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SGC7901 after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(OCc2ccc(Cl)nc2)c(-c2ccccc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1171346
- Molecule type: Small molecule
- Molecular weight: 363.8
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 5.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## 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: O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL1171697
- Molecule type: Small molecule
- Molecular weight: 379.8
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.56
- LogP: 4.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HUVEC cells
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Clc1ccc(C2CCC(NCCC3CCOCC3)c3ccsc32)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5191023
- Molecular weight: 446.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 21.26
- LogP: 6.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## 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 20180; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL809
- Preferred name: SERTRALINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.24
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.18
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli at 10 ug/disc by disc diffusion assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL157844
- Preferred name: PUUPEHENONE
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.85
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3[C@H](O)c4cc(O)c(O)cc4O[C@@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3422316
- Molecule type: Small molecule
- Molecular weight: 346.47
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 4.52
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to plasmid DNA (unknown origin) assessed as retardation of DNA migration at 4 to 8 ug/ml incubated for 1 hr by agarose gel electrophoresis method
- Assay organism: Not specified
- Target name: DNA
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCNc1nc(NCCNC(=N)N)nc(N2CC(Cc3ccccc3)N(c3nc(NCCNC(=N)N)nc(NCCNC(=N)N)n3)CC2Cc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL5427262
- Molecular weight: 825.01
- Heavy atoms: 60
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 379.54
- LogP: -1.81
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## 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: NCCN(CCN)c1nc(NCc2ccccc2)nc(N2CC(Cc3ccccc3)N(c3nc(NCc4ccccc4)nc(N(CCN)CCN)n3)CC2Cc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL5434081
- Molecular weight: 837.1
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 218.44
- LogP: 3.28
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in NGF-induced AKT phosphorylation in rat PC12 cells at 5 to 25 uM after 2 hrs by immunoblotting method
- Assay organism: Rattus norvegicus
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4086693
- Molecule type: Small molecule
- Molecular weight: 347.5
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 5.15
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.26

## 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: CCCCNC(=O)/C=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4102174
- Molecule type: Small molecule
- Molecular weight: 235.28
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 2.03
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BuChE (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccc(OC)c1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL399040
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.33
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL252380
- Molecule type: Small molecule
- Molecular weight: 379.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.1
- LogP: 4.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human poliovirus 2 Lansing infected in human HeLa cells assessed as reduction in virus-induced cytopathic effect after 72 hrs by crystal violet staining-based assay
- Assay organism: Poliovirus 2
- Target name: Poliovirus 2
- Target type: ORGANISM
- Target organism: Poliovirus 2

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)CCCCSc2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL4440889
- Molecule type: Unknown
- Molecular weight: 359.52
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.66
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL4542831
- Molecule type: Unknown
- Molecular weight: 339.46
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.66
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SN12C cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SN12C
- Target name: SN12C
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)C(c2ccc(C)o2)C1
- Properties:
- ChEMBL ID: CHEMBL2324791
- Molecule type: Small molecule
- Molecular weight: 464.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 102.32
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)C(c2cccs2)C1
- Properties:
- ChEMBL ID: CHEMBL2324792
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 89.18
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at human MPO assessed as reversion of enzyme to resting state at 40 uM in presence of H2O2 by stopped flow assay
- Assay organism: Homo sapiens
- Target name: Myeloperoxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(OCc2ccccc2)c2[nH]nnc2n1
- Properties:
- ChEMBL ID: CHEMBL333928
- Molecule type: Small molecule
- Molecular weight: 242.24
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.6
- LogP: 0.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.71

## 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: Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL4282403
- Molecule type: Small molecule
- Molecular weight: 289.55
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.14
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Inhibition Assay: Substrate (NH2-KGGEEEEYFELVKK-CO2), internal standard peptide (NH2-SWGAIETDKEYYTVKD-CO2) and product peptide (for standard curve only) (NH2-KGGEEEEY-Pi-FELVKK-CO2), were purchased from AnaSpec (Fremont, Calif., USA). JAK1-JH1JH2 (574-1154 with a His-GST Tag and a C-terminal tev (ENLYFQ-G) cleavage site), JAK3-JH1JH2 (512-1124 with a GST Tag and a C-terminal tev (ENLYFQ-G) cleavage site), and Tyk2-JH1JH2 (8H_tev_580-1182-C936A-C1142A with a C-terminal tev (ENLYFQ-G) cleavage site) were purified internally. JAK2-JH1JH2 (532-1132 with a GST tag and C-terminal tev (ENLYFQ-G) cleavage site), was purchased from Invitrogen. LC/MS grade water and acetonitrile (ACN), were purchased from HoneyWell, Burdick & Jackson (Muskegon, Mich., USA). Dimethylsulfoxide 99.8% (DMSO) and trifluoroacetic acid 99.5% (TFA) were purchased from EMD Chemical (Gibbstown, N.J., USA). Adenosine triphosphate (ATP), 4-morpholinepropanesulfonic acid (MOPS), magnesium chloride (MgCl2), ethylenediaminetetraacetic acid (EDTA), dithiothreitol (DTT), formic acid >95% (FA) and Tween-20 were purchased from Sigma (St Louis, Mo., USA). 384-well polypropylene plates, Cat #781280 were purchased from Greiner (Monroe, N.C.), RapidFire™ cartridge A C4 Column (Agilent Technologies, Santa Clara, Calif.).
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)cn1
- Properties:
- ChEMBL ID: CHEMBL5784303
- Molecular weight: 416.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 117.21
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7; comment 1058019

## Query Molecule B
- Canonical SMILES: N#CCC1CCC(n2c(-c3c[nH]cn3)nc3cnc4[nH]ccc4c32)CC1
- Properties:
- ChEMBL ID: CHEMBL5781079
- Molecular weight: 345.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.97
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BET-sensitive 22Rv1 cells assessed as reduction in cell viability measured after 48 hrs by Celltiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL5076029
- Molecule type: Unknown
- Molecular weight: 1031.7
- Heavy atoms: 71
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 208.69
- LogP: 6.66
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.05

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5011.87; units nM; pChEMBL 5.3

## 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: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Allosteric modulation of gamma-aminobutyric acid receptor A alpha1beta2gamma2S expressed in Xenopus oocytes assessed as potentiation of GABA-mediated chloride current at 30 uM by voltage clamp analysis
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL513197
- Preferred name: SANDARACOPIMARIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## 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: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL512164
- Preferred name: ISOPIMARIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW1990 cells assessed as reduction in cell viability incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SW1990
- Target name: SW1990
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](OC(=O)C(C)(C)[C@H](C)O)C[C@H]2C[C@@H]1[C@]21C[C@]2(C[C@H](C)C(=O)O2)O[C@@H]1OCC1=C(/C=C/CCCCC)[C@@H](O)[C@@H]2O[C@@]23C[C@H](O)C(C)(C)O[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL4473961
- Molecule type: Unknown
- Molecular weight: 714.89
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 153.51
- LogP: 4.8
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9600; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](OC(=O)C(C)(C)[C@H](C)O)C[C@H]2C[C@@H]1[C@]21C[C@]2(C[C@H](C)C(=O)O2)O[C@H]1OCC1=C(/C=C/CCCCC)[C@@H](O)[C@@H]2O[C@@]23C[C@H](O)C(C)(C)O[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL4554757
- Molecule type: Unknown
- Molecular weight: 714.89
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 153.51
- LogP: 4.8
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]17-beta-estradiol from Estrogen receptor of rabbit uterine tissue
- Assay organism: Oryctolagus cuniculus
- Target name: Estrogen receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL81
- Preferred name: RALOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 473.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.7; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL301327
- Preferred name: LEVORMELOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 457.61
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 6.26
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.14