lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: HQZDZQUKZOMFPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NAGWGZLQLARBPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.64, ALogP 6.83, HBA 3, HBD 2, PSA 75.1, QED 0.21
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: TZIDXYRBHBHFBV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1d expressed in CHO cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.66, ALogP 3.59, HBA 9, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: RSDAEFPWFADGBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.44, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: WLZJELZXDHZVLY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1d expressed in CHO cells
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 435.58, ALogP 2.42, HBA 9, HBD 1, PSA 93.81, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human recombinant 5HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: RTRADBQSZJIRMT-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.54, ALogP 2.6, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): c1cncc(-c2cccnc2)c1
InChIKey: OFDVABAUFQJWEZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCn1cnc(-c2cccnc2)c1
InChIKey: RBKCNBISIDBWKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 173.22, ALogP 1.97, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc(-c3cccnc3)c2)cc1
InChIKey: CWPOROUIZKNJHY-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: PUSDBRIZNFZIFK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1d expressed in CHO cells
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 421.55, ALogP 2.03, HBA 9, HBD 1, PSA 93.81, QED 0.74
Compound (SMILES): Cc1nccn1-c1cccnc1
InChIKey: MNHXJOCWNHZKLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 159.19, ALogP 1.58, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=Cc1ccc(-c2cccnc2)s1
InChIKey: DIQWXENHCURRML-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 189.24, ALogP 2.62, HBA 3, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): COc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIKey: WDWPULBPXBZDDC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1d expressed in CHO cells
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 445.48, ALogP 2.31, HBA 9, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: KFUIXDNQSMKKJQ-ZLFMSJRASA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4600.37
Compound (SMILES): NCc1ccc(-c2cccnc2)s1
InChIKey: JHLIGYPHPBLDDL-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.27, ALogP 2.27, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): c1cncc(-c2ccc(CNCc3ccc(-c4cccnc4)s3)s2)c1
InChIKey: CKCZUAVVHJHNJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.51, ALogP 5.22, HBA 5, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): NCc1ccc(-c2cccnc2)o1
InChIKey: LENAVORGWBTPJR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration value against human cytochrome P-450 2D6
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 174.2, ALogP 1.8, HBA 3, HBD 1, PSA 52.05, QED 0.75
Compound (SMILES): NCC#Cc1cccnc1
InChIKey: BGKUWZFWNZFRMO-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CNCc1ccc(-c2cccnc2)s1
InChIKey: ZSTXLHXHAPANSL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 204.3, ALogP 2.53, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): c1cncc(-c2cccs2)c1
InChIKey: ZHBLIWDUZHFSJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 99200 nM (pChEMBL 4)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1ccsc1-c1cccnc1
InChIKey: JIOQSJVEVFADJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 93100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CNc1ccc(-c2cccnc2)s1
InChIKey: OUEHWWLIEPNPDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 190.27, ALogP 2.85, HBA 3, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1ccsc1-c1ccc(F)nc1
InChIKey: RYGQGRAICBWYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CNCc1ccc(-c2cccnc2)o1
InChIKey: MDGMPFRIYUFRRX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 188.23, ALogP 2.06, HBA 3, HBD 1, PSA 38.06, QED 0.8
Compound (SMILES): Cn1cnc(-c2cccnc2)c1
InChIKey: IMFKJIBLFGZFSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 159.19, ALogP 1.48, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C)c2)CC1
InChIKey: DTNYAHQRGGTLBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-HT1A receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 361.49, ALogP 4.12, HBA 4, HBD 0, PSA 20.64, QED 0.68
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: RKWDVHZCIMPDHQ-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 309.29, ALogP 3.24, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WJCGMHIIDQGXLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human cloned 5-hydroxytryptamine 1A receptor stably expressed in CHO cells using [3H]5-HT
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WIXPGFSAQJCJED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human cloned 5-hydroxytryptamine 1A receptor stably expressed in CHO cells using [3H]5-HT
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: GBGAKFWYCGVPHY-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.4, ALogP 3.23, HBA 6, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)cc1
InChIKey: RAGDORVOHODYFH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE, ADAM17)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.38, ALogP 1.5, HBA 7, HBD 2, PSA 131.11, QED 0.56
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)N1
InChIKey: JGGFVHVZVBWBKF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE, ADAM17)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.35, ALogP 1.41, HBA 6, HBD 3, PSA 142.11, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)N1
InChIKey: WKXRIMLOWDOHMN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE, ADAM17)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.44, ALogP 3.5, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: BMXGRFBSHSEZOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C12C(=O)NC(=O)NC2=O
InChIKey: QBWALRVIJDSECI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE, ADAM17)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.4, ALogP 2.35, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HHSIUHRARDLCPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 494.56, ALogP 3.28, HBA 6, HBD 1, PSA 91.95, QED 0.43
Compound (SMILES): S=c1ccss1
InChIKey: LZENMJMJWQSSNJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 134.25, ALogP 2.54, HBA 3, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: QGMITEXASAKMNV-UHFFFAOYSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory concentration against casp-5 in neuronal precursor (NT2) cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 561.68, ALogP 2.45, HBA 11, HBD 3, PSA 172.55, QED 0.26
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R by [35S]GTPgammaS binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.51, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: TVKGACNFKXXAEF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE, ADAM17)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.35, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant CA IX
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 275.74, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.9
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: FKICHBNUXJBKPB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE, ADAM17)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: KHVUJWBFJSFHTC-UHFFFAOYSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibitory concentration against human caspase-5 in neuronal precursor (NT2) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@@H]1C2
InChIKey: RSFYCYALEFGUNU-VNQPRFMTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: KQBNGYXGCIUPHR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.44, ALogP 2.78, HBA 4, HBD 3, PSA 71.09, QED 0.51
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-OWCLPIDISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PHGLPDURIUEELR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant MMP16
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.42, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@@H]1C2
InChIKey: DIPQTUAUGROOHV-UHOFOFEASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: KRAYIMNKVKRAKX-VNQPRFMTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human matrix metalloprotease-14
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CC1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(F)c(Cl)cc21
InChIKey: AELPHXGUKIVCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2c(Cl)cccc21
InChIKey: HMGASYPJYKHVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cc(Cl)ccc21
InChIKey: PDZGZUADJGRISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cccc(Cl)c21
InChIKey: MSXFEKRSKBQMGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(C)CNCC2
InChIKey: VCCXGIDBLWAVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIKey: BKSRLDUBSLBPQQ-OFNKIYASSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: In vitro binding affinity against mouse CC chemokine receptor 3
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 512.48, ALogP 5.32, HBA 4, HBD 1, PSA 56.67, QED 0.5
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: NJTITWJIQQDCQO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.44, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.37
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VADGDBPFZAUONM-CVRLYYSRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against Calpain 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.36, ALogP 1.76, HBA 5, HBD 3, PSA 121.8, QED 0.61
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: GXQAETSBOHYOSV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.41, ALogP 4.99, HBA 4, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VPQCNGWOFGWYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant carbonic anhydrase IX
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.37, ALogP 2.75, HBA 4, HBD 4, PSA 96.58, QED 0.12
Compound (SMILES): c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
InChIKey: ZGOOPZVQMLHPFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 237.33, ALogP 4.44, HBA 1, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: HQZDZQUKZOMFPX-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human recombinant 5HT1D receptor
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): c1cncc(-c2cccnc2)c1
InChIKey: OFDVABAUFQJWEZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCn1cnc(-c2cccnc2)c1
InChIKey: RBKCNBISIDBWKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 173.22, ALogP 1.97, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc(-c3cccnc3)c2)cc1
InChIKey: CWPOROUIZKNJHY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1nccn1-c1cccnc1
InChIKey: MNHXJOCWNHZKLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 159.19, ALogP 1.58, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=Cc1ccc(-c2cccnc2)s1
InChIKey: DIQWXENHCURRML-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration value against human cytochrome P-450 2C19
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 189.24, ALogP 2.62, HBA 3, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): COc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIKey: WDWPULBPXBZDDC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based mixed inhibition type assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 445.48, ALogP 2.31, HBA 9, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: KFUIXDNQSMKKJQ-ZLFMSJRASA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from CRF1 receptor (unknown origin)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4600.37
Compound (SMILES): NCc1ccc(-c2cccnc2)s1
InChIKey: JHLIGYPHPBLDDL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 190.27, ALogP 2.27, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): c1cncc(-c2ccc(CNCc3ccc(-c4cccnc4)s3)s2)c1
InChIKey: CKCZUAVVHJHNJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration value against human cytochrome P-450 2C19
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.51, ALogP 5.22, HBA 5, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): NCc1ccc(-c2cccnc2)o1
InChIKey: LENAVORGWBTPJR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 174.2, ALogP 1.8, HBA 3, HBD 1, PSA 52.05, QED 0.75
Compound (SMILES): NCC#Cc1cccnc1
InChIKey: BGKUWZFWNZFRMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CNCc1ccc(-c2cccnc2)s1
InChIKey: ZSTXLHXHAPANSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 204.3, ALogP 2.53, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): c1cncc(-c2cccs2)c1
InChIKey: ZHBLIWDUZHFSJW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-mediated nicotine oxidase activity using [3H]-nicotine in presence of NADPH-generating system incubated for 20 mins by TLC/radiometric assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1ccsc1-c1cccnc1
InChIKey: JIOQSJVEVFADJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration value against human cytochrome P-450 2C19
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CNc1ccc(-c2cccnc2)s1
InChIKey: OUEHWWLIEPNPDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration value against human cytochrome P-450 2C19
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 190.27, ALogP 2.85, HBA 3, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1ccsc1-c1ccc(F)nc1
InChIKey: RYGQGRAICBWYPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CNCc1ccc(-c2cccnc2)o1
InChIKey: MDGMPFRIYUFRRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 188.23, ALogP 2.06, HBA 3, HBD 1, PSA 38.06, QED 0.8
Compound (SMILES): Cn1cnc(-c2cccnc2)c1
InChIKey: IMFKJIBLFGZFSW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 159.19, ALogP 1.48, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: RKWDVHZCIMPDHQ-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.29, ALogP 3.24, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WJCGMHIIDQGXLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human cloned 5-hydroxytryptamine 2A receptor stably expressed in CHO cells using [125I]DOI
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: GBGAKFWYCGVPHY-BEFAXECRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 503.4, ALogP 3.23, HBA 6, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: BMXGRFBSHSEZOP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HHSIUHRARDLCPM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 494.56, ALogP 3.28, HBA 6, HBD 1, PSA 91.95, QED 0.43
Compound (SMILES): S=c1ccss1
InChIKey: LZENMJMJWQSSNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 134.25, ALogP 2.54, HBA 3, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: QGMITEXASAKMNV-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration against casp-6 in neuronal precursor (NT2) cells
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 561.68, ALogP 2.45, HBA 11, HBD 3, PSA 172.55, QED 0.26
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.51, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow kinetic assay
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 275.74, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.9
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: FKICHBNUXJBKPB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: KHVUJWBFJSFHTC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration against caspase-6 in neuronal precursor (NT2) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-RUZDIDTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: KQBNGYXGCIUPHR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 331.44, ALogP 2.78, HBA 4, HBD 3, PSA 71.09, QED 0.51
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PHGLPDURIUEELR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
InChIKey: ZGOOPZVQMLHPFM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.33, ALogP 4.44, HBA 1, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: HQZDZQUKZOMFPX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki >= 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65