lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: NHSMMNPCZQYXDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: SEMNLRZWRZTWOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 120.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: ULGGYRALEGWDES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 315.46, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: UKZDLIRTNLHAHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1cccc(Br)c1
InChIKey: RZRMFKDJIYBSCW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.34, ALogP 3.04, HBA 6, HBD 1, PSA 77.16, QED 0.62
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1ccccc1
InChIKey: ODPJCEINZKGFRL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.44, ALogP 2.28, HBA 6, HBD 1, PSA 77.16, QED 0.71
Compound (SMILES): CN(c1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: MOPZTSBRFFFRMV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.36, ALogP 3.22, HBA 7, HBD 1, PSA 80.4, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: JKCAHYUMXXDADN-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.45, ALogP 4.25, HBA 6, HBD 1, PSA 107.13, QED 0.37
Compound (SMILES): N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): O=c1ccc2c(n1CCc1ccccc1)CCCC2NCCc1ccc(Cl)c(Cl)c1
InChIKey: UAKOKDRCEFACPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 50420 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.4, ALogP 5.61, HBA 3, HBD 1, PSA 34.03, QED 0.52
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H](CC2)N13
InChIKey: HZRLIXRIKBJBFN-NTYLBUJVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.5, ALogP 2.95, HBA 3, HBD 2, PSA 64.01, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(Sc2c(N)ccc3nc(N)nc(N)c23)cc1
InChIKey: WZKVRXYIRJKFNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.47, ALogP 3.83, HBA 6, HBD 3, PSA 103.84, QED 0.61
Compound (SMILES): Cc1cc(C)cc(COC[C@@H](N)Cc2ccc3ccccc3c2)c1
InChIKey: AMYNKJAEPXTVQR-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 319.45, ALogP 4.54, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): CN(C)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: ODIRSXXUXPPURF-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.48, ALogP 7, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): COc1cccc(Sc2cccc3nc(N)nc(N)c23)c1
InChIKey: BMRIOYXEWAKYAY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.37, ALogP 2.95, HBA 6, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: ORVHRBKYJKEGFB-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: PWFASAMMYCXTMG-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 389.62, ALogP 6.41, HBA 2, HBD 2, PSA 49.33, QED 0.2
Compound (SMILES): CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: OSHWPCDXHKYMLM-FARPMTRTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.65, ALogP 6.66, HBA 2, HBD 2, PSA 49.33, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)N[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc12
InChIKey: LRSIEKVEWAVZDJ-CDSZWMAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 572.71, ALogP 5.65, HBA 3, HBD 4, PSA 103.09, QED 0.17
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc12
InChIKey: YTHPCALZPXHNGA-SAUDROSCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.74, ALogP 6, HBA 3, HBD 3, PSA 94.3, QED 0.19
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccccc1)C1CC1
InChIKey: ZOYPQZASFVMBOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.33, ALogP 4.04, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)oc2cc(OC)ccc2c1=O
InChIKey: YAHJXNSCSAPTCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.56, ALogP 4.9, HBA 7, HBD 3, PSA 127.1, QED 0.4
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)Cc3ccncc3)c2)C2CC2)c(=O)o1
InChIKey: RTXCQPDBXIDIQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.62, ALogP 6.2, HBA 5, HBD 2, PSA 92.43, QED 0.27
Compound (SMILES): CNCC(O)C(O)C(O)C(O)CO
InChIKey: MBBZMMPHUWSWHV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.22, ALogP -3.36, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): Nc1nc(N)c2c(Sc3ccccc3Cl)cccc2n1
InChIKey: SJYJKIPCFDAMLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(Cc1ccccc1)C2
InChIKey: WLTNPNYFPWRCSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 417.36, ALogP 5.43, HBA 4, HBD 1, PSA 46.33, QED 0.58
Compound (SMILES): O=C(/C=C\c1ccccc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: UXNHLBPVNCIBGP-PFONDFGASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.43, ALogP 3.77, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
InChIKey: ZNEZCXJJIUHKKH-ZFOVLNDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 626.75, ALogP 6.42, HBA 7, HBD 4, PSA 146.55, QED 0.14
Compound (SMILES): CCOC(=O)CCCn1c(=O)nc2n(CCCCOC(=O)C[C@@H]3CC4C5CC[C@H](O)C5CCC4[C@@]4(C)CCC(=O)C=C34)c3ccccc3cc-2c1=O
InChIKey: AQWHKMMTMUZLNF-YSBVTMKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of Cytochrome P450 3A4 with testosterone
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 713.87, ALogP 5.45, HBA 11, HBD 1, PSA 146.79, QED 0.15
Compound (SMILES): OC1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2cncc21
InChIKey: ZBYUCNDWIVKTRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity for Cytochrome P450 3A4; Range = 1-10 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.75, ALogP 3.51, HBA 4, HBD 1, PSA 50.41, QED 0.74
Compound (SMILES): c1ccc(SSc2ccccn2)nc1
InChIKey: HAXFWIACAGNFHA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 220.32, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: GSKLYSJVJSIEEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 313.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NGRKDWCQMJUMCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: HYJQXLXNXHBMIO-QKUYTOGTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 807.9, ALogP 1.75, HBA 9, HBD 8, PSA 279.42, QED 0.08
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIKey: XTVSXYHVHUKZLP-QKUYTOGTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 807.9, ALogP 1.75, HBA 9, HBD 8, PSA 279.42, QED 0.08
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O
InChIKey: MSGQQEMPTZZSDG-BLVAWXTGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 707.79, ALogP 0.19, HBA 8, HBD 8, PSA 267.11, QED 0.08
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: OJURMMJZOIFSGO-BKMJKUGQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 547.68, ALogP 2.9, HBA 6, HBD 5, PSA 148.61, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: DOLFVMZEABLGEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 888.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.35, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: LQHWLESHMQULFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 2308.4 nM (pChEMBL 5.639999866485596)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(Sc3cccc(Cl)c3)cccc2n1
InChIKey: FCFUYRIXCSKRSN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 302.79, ALogP 3.6, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: UKWDIDHJGAGPJX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 548.57, ALogP 5.18, HBA 8, HBD 0, PSA 90.38, QED 0.21
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4nccc(NCC5CCCO5)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: KHCDCMYZOCCALQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 627.87, ALogP 7.56, HBA 7, HBD 3, PSA 101.31, QED 0.2
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)N(C)C(C)(C)C1
InChIKey: NAQKKRDQKSXZSM-KQWKBXPTSA-N
Target: Potassium-transporting ATPase subunit beta (SINGLE PROTEIN), Sus scrofa
UniProt: P18434
Assay: Compound was measured for the inhibition of bafilomycin-sensitive ATPase activity in partially purified membrane preparation from chicken osteoclast (cOC)
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.44, ALogP 5.79, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): CO/C(=C\C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)N(C)C(C)(C)C1
InChIKey: NAQKKRDQKSXZSM-DQUVZLBQSA-N
Target: Potassium-transporting ATPase subunit beta (SINGLE PROTEIN), Sus scrofa
UniProt: P18434
Assay: Compound was measured for the inhibition of bafilomycin-sensitive ATPase activity in partially purified membrane preparation from chicken osteoclast (cOC)
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 464.44, ALogP 5.79, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)n1
InChIKey: PNRJDXLLDVWYNY-GBXCKJPGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 534.64, ALogP 1.91, HBA 7, HBD 5, PSA 161.5, QED 0.19
Compound (SMILES): COc1ccccc1Sc1cccc2nc(N)nc(N)c12
InChIKey: QVUKASGTDFRHBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.37, ALogP 2.95, HBA 6, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
InChIKey: PGAXJQVAHDTGBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 408.77, ALogP 6.74, HBA 4, HBD 0, PSA 6.48, QED 0.26
Compound (SMILES): CCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: LOZFSJRXJHXNTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.54, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1cc(Sc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: SKAUOJONUSQFNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.42, ALogP 2.97, HBA 8, HBD 2, PSA 105.51, QED 0.72
Compound (SMILES): COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1OC
InChIKey: BNKUREMMBAOSNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.4, ALogP 2.96, HBA 7, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: PGSPTCACZVPQJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.37, ALogP 2.95, HBA 6, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(O)cc3)cccc2n1
InChIKey: OGRUZUGYNICKGM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.34, ALogP 2.65, HBA 6, HBD 3, PSA 98.05, QED 0.67
Compound (SMILES): NCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: NIXUBIYUFHWFIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 1.95, HBA 6, HBD 2, PSA 101.45, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RYAMDQKWNKKFHD-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in CHO cells assessed as inhibition of capsiacin-induced Ca2+ flux by Fluo-3 dye based FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: VSXMETRRPGNXGU-AILJCPQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.65, ALogP 6.8, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: CPDDSZIDSJTTSS-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in absence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)NCc1ccccc1
InChIKey: CJJSLAZABBDCCM-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 767.88, ALogP 2.09, HBA 7, HBD 7, PSA 232.89, QED 0.06
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)OC
InChIKey: ZLRHNAHQIXSPTR-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 692.77, ALogP 0.95, HBA 8, HBD 6, PSA 230.09, QED 0.08
Compound (SMILES): CO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)N(C)C(C)(C)C1
InChIKey: NAQKKRDQKSXZSM-JTWVDUCRSA-N
Target: Potassium-transporting ATPase subunit beta (SINGLE PROTEIN), Sus scrofa
UniProt: P18434
Assay: Compound was measured for the inhibition of bafilomycin-sensitive ATPase activity in partially purified membrane preparation from chicken osteoclast (cOC)
Measurement: IC50 = 2363 nM (pChEMBL 5.630000114440918)
Descriptors: MW 464.44, ALogP 5.79, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): N=C(N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)cs1
InChIKey: TZMHYFQPVHJVRY-SQJMNOBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: UCJWUWKRHRSREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 33117.6 nM (pChEMBL 4.480000019073486)
Descriptors: MW 245.32, ALogP 2.19, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): c1cn2ccnc2c(N2CCNCC2)n1
InChIKey: NSHLOJVJEGEMSF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 203.25, ALogP 0.14, HBA 5, HBD 1, PSA 45.46, QED 0.72
Compound (SMILES): CC(C)COc1ccc2nc(N)nc(N)c2c1Sc1ccc(C(C)(C)C)cc1
InChIKey: WOPRRSHZEFGSJJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.56, ALogP 5.28, HBA 6, HBD 2, PSA 87.05, QED 0.61
Compound (SMILES): CCOc1ccc2nc(N)nc(N)c2c1Sc1ccc(C(C)(C)C)cc1
InChIKey: RFTIUPXCCSMUID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 368.51, ALogP 4.64, HBA 6, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(C4CCCCC4)cc3)cccc2n1
InChIKey: SSOHVGQVOVPALY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.49, ALogP 4.99, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: LBNFBCCBSPSGGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.43, ALogP 4.58, HBA 3, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): Nc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: CITJDWIHQHOAFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.45, ALogP 2.03, HBA 6, HBD 2, PSA 101.45, QED 0.62
Compound (SMILES): CCCn1c2c(ccc1=O)C(NCCC(C)(C)C)CCC2
InChIKey: QTHBPAVNIXYBBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 15590 nM (pChEMBL 4.809999942779541)
Descriptors: MW 290.45, ALogP 3.66, HBA 3, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): COCCNc1nccc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
InChIKey: RZIZVFSDAXOWLW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 595.79, ALogP 6.92, HBA 7, HBD 3, PSA 101.31, QED 0.15
Compound (SMILES): C=C(c1ccc(C)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: YEMPBSWFUWVNMI-LZWOXQAQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 303.36, ALogP 2.08, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LFQQIVJDNINBGI-GKRYNVPLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 2423.3 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.58, ALogP 5.06, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): CC(C)C[C@H](C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-].[Na+]
InChIKey: AMPCAQMYQCTRHX-FDOHDBATSA-M
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of thermolysin evaluated using the substrate FAGLA (Sigma); Competitive binding observed
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.65
Compound (SMILES): CCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: QYNGEGPYZQDJLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 161.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 329.48, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C\C(=O)O
InChIKey: JEBHVXKBUHTWTE-KBSWASSOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor on guinea pig cortex in experiment 1
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 690.75, ALogP 1.03, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(=O)O
InChIKey: MSGQQEMPTZZSDG-OFGRGEMESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 707.79, ALogP 0.19, HBA 8, HBD 8, PSA 267.11, QED 0.08
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OSKAUUHELWXKCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 2829.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.55, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Sc2c(C#N)ccc3nc(N)nc(N)c23)cc1
InChIKey: BLDMXLOPWFCNKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.46, ALogP 4.11, HBA 6, HBD 2, PSA 101.61, QED 0.72
Compound (SMILES): CCC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: HXDHEULRTMAZGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.48, ALogP 4.63, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: JLNLRZPQHZYRIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.45, ALogP 4.75, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=S)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: ICQKSTDPWZOJHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.49, ALogP 4.74, HBA 3, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4ncccn4)cc3)o1)C(C)(C)CCC2(C)C
InChIKey: BWHICKVEBDPGMZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.69, ALogP 6.86, HBA 5, HBD 2, PSA 80.05, QED 0.26
Compound (SMILES): C=C(c1cccc(OCCc2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: IJXCCPJHVTWNTJ-VWPQPMDRSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.46, ALogP 3.08, HBA 4, HBD 3, PSA 95.86, QED 0.6
Compound (SMILES): C=C(c1ccc(OCCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: KXBXJQAOMRSKAY-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 347.41, ALogP 2.64, HBA 4, HBD 3, PSA 95.86, QED 0.59
Compound (SMILES): C=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: CYPZJEWCPNTBLO-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 275.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 347.41, ALogP 2.64, HBA 4, HBD 3, PSA 95.86, QED 0.59
Compound (SMILES): CC(C)C[C@@H](CO)C[Si](CN)(c1ccccc1)c1ccccc1
InChIKey: NHQFFUVLXMVAMQ-SFHVURJKSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of thermolysin evaluated using the substrate FAGLA (Sigma); Competitive binding observed
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 327.54
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: SEKPGYNINLEQAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.5, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: UQLPHQTVCDGSMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 4024.4 nM (pChEMBL 5.389999866485596)
Descriptors: MW 411.55, ALogP 5.4, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: WWXXBKMUWRZJRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: DIINCAPSZJSTCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.47, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOC(=S)SSC(=S)OCC
InChIKey: FVIGODVHAVLZOO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.41, ALogP 3.01, HBA 6, HBD 0, PSA 18.46, QED 0.54
Compound (SMILES): CC(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: YTDGVNHOHLEJNG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 310.43, ALogP 4.07, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIKey: HEIOPGPLZVQXDP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 1, PSA 72.26, QED 0.92
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: YWMOFZRVCWQCBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.92, ALogP 4.77, HBA 4, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Nc2cccc(OC)c2)cc1
InChIKey: PKTSHXHSPQKLGK-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 595.76, ALogP 5.02, HBA 6, HBD 2, PSA 108.41, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)NC2CCc3ccccc32)cc1
InChIKey: AFIFJGGSLNWYAE-WXTKOERCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 605.8, ALogP 5.18, HBA 5, HBD 2, PSA 99.18, QED 0.28
Compound (SMILES): CC1=C(C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: RPQYCEYLWVFLBS-FUJBVNLPSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Gallus gallus
UniProt: P40220
Assay: Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding protein
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.39, ALogP 4.97, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COc1ccccc1CN[C@H]1C2CC3CCCC2CN3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: VSCHJGSJZVISLD-KWBVTSNXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 452.64, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)c(F)c1
InChIKey: AKFVRQYUBPOVCL-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 566.66, ALogP 1.71, HBA 5, HBD 5, PSA 171.47, QED 0.19
Compound (SMILES): O=c1c2c(CN3CCNCC3)c(-c3ccc([N+](=O)[O-])cc3)sc2n(Cc2c(F)cccc2F)c(=O)n1-c1ccccc1
InChIKey: HVWFICMADVGIAQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 589.62, ALogP 4.52, HBA 9, HBD 1, PSA 102.41, QED 0.22
Compound (SMILES): COc1ccccc1[C@@H]1CC[C@@]2(CCCN[C@H]2c2ccccc2)N1
InChIKey: LKTJRLOXOYSXCH-SESVDKBCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell using [125I]BH-SP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.98, HBA 3, HBD 2, PSA 33.29, QED 0.9
Compound (SMILES): COc1ccccc1[C@@H]1CC[C@@]2(CCCN[C@H]2c2ccccc2)NC1
InChIKey: BLYHUYRAYMAUST-BVYCBKJFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell using [125I]BH-SP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.48, ALogP 4.03, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ADFBVAUNEXEYJP-KHVQSSSXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1106.27
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N
InChIKey: OGFFQKVUKZRKOO-BNXKOEPGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 663.78, ALogP 0.73, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): C=C(O)C1NCC(/C(C)=C/C=C/[C@@H](C)C(=C)O)C1C(=C)O
InChIKey: LQWRAFCAHSCBDJ-RNPFBCAXSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 291.39, ALogP 3.54, HBA 4, HBD 4, PSA 72.72, QED 0.45
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(=N)N)cs1)C(c1ccccc1)c1ccccc1
InChIKey: LSPQMWDIHSJKDD-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 533.65, ALogP 3.2, HBA 6, HBD 4, PSA 137.61, QED 0.25
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)s1)C(c1ccccc1)c1ccccc1
InChIKey: CYNABVDJWVHYLL-XUZZJYLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 533.65, ALogP 3.2, HBA 6, HBD 4, PSA 137.61, QED 0.25
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)nc1)C(c1ccccc1)c1ccccc1
InChIKey: QCMLBGYSMMFAEB-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 528.61, ALogP 2.53, HBA 6, HBD 4, PSA 150.5, QED 0.25
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BINQUROWAKHZJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 335.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1ccc(SSc2ccc(Cl)cc2)cc1
InChIKey: ZIXXRXGPBFMPFD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.24, ALogP 5.79, HBA 2, HBD 0, PSA 0, QED 0.65
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): S=C(SSC(=S)N1CCCCC1)N1CCCCC1
InChIKey: KNBRWWCHBRQLNY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 320.57, ALogP 3.91, HBA 4, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CCN(CC)CCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: DALGJTKYDUTGMX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 633.72, ALogP 5.89, HBA 9, HBD 0, PSA 93.62, QED 0.13