lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC#N
InChIKey: NLHHRLWOUZZQLW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 53.06, ALogP 0.7, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): CN(C)c1ccc2c(Nc3cccc(Br)c3)ncnc2n1
InChIKey: CYDSVLVEOYKRBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: AVMATARNDBSZRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1Oc1ccccc1
InChIKey: DKWGERBFVMJXSN-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.32, ALogP 0.68, HBA 4, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): CS(=O)(=O)NCCc1c[nH]cn1
InChIKey: IEBYRWZZDCMOBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig ileum LMMP homogenates
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 189.24, ALogP -0.5, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccc2ccccc2c1)NCCc1c[nH]cn1
InChIKey: XWBLRJLABGGWPP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig ileum LMMP homogenates
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 315.4, ALogP 2.23, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: SFUYILVZGXHCDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCCc1c[nH]cn1
InChIKey: CXTVOCBOZDKVHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig ileum LMMP homogenates
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 265.34, ALogP 1.07, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnnn3C)cc12
InChIKey: YOPSWVMUSWBXTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn[nH]3)cc12
InChIKey: LMSNSIQAWQSERP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 1.38, HBA 4, HBD 2, PSA 73.49, QED 0.73
Compound (SMILES): Fc1cccc(F)c1C1SCc2nc3ccccc3n21
InChIKey: AMLBAOPYPUXEQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with A98G (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 288.32, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1.Cl
InChIKey: DJQISAOWJXQDPU-OJERSXHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnn3)cc12
InChIKey: XXDPCAYANNJRPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand; NA Not Available
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21
InChIKey: HERUZAOANPGYSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 304.39, ALogP 4.22, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GPNLPEIHKTZDLG-OUQYOURXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 673.77, ALogP 6.16, HBA 5, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cncn3)cc12
InChIKey: GKKAQRFMUGUZQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ncnn3)cc12
InChIKey: CCDMZRADLKWXMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: OFHMUASCSJJNNA-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.35, ALogP 5.09, HBA 2, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1OC
InChIKey: BVMOBZXSLKAEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): Cc1nccn1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: PQJCUCYJHHAAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 282.39, ALogP 2.83, HBA 3, HBD 1, PSA 36.85, QED 0.78
Compound (SMILES): Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKWIKKLASAZVLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 36.85, QED 0.79
Compound (SMILES): CCn1nnnc1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: CJBANWVQVZIEGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nncn3C)cc12
InChIKey: RDZBVPYGBFNXQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1CCN
InChIKey: VYKUQILPLBAETB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 230.1, ALogP 1.96, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WNNMRMNAGNMVEW-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1
InChIKey: CKJCINZQXPNLOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.32, ALogP 4.51, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RSGKRXYALRQDEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-ZDUSSCGKSA-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 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O
InChIKey: PJQRHOIDKSEWFE-QMMMGPOBSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 213.23, ALogP 0.74, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: OYGFMRULGQRDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.41, ALogP 3.21, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MDUUPNIBHJWYFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.67, ALogP 5.71, HBA 8, HBD 1, PSA 108, QED 0.28
Compound (SMILES): CN1CCC2(CC1)COc1c(O)cccc12
InChIKey: YNRDWVIYBCVSGZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 1.75, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CC1CN(C)CCC12COc1c(O)cccc12
InChIKey: BQENLWFUKSDROS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 233.31, ALogP 1.99, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1
InChIKey: TWVWKVHMRMXBRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 4.78, HBA 6, HBD 0, PSA 45.9, QED 0.37
Compound (SMILES): C=CCN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: RCXDTIWYBMIRHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCC(CC)=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: WGIDMAYAWXETPY-QMMMGPOBSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 4 using cell membranes prepared from HEK293 cells
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 215.25, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: RZBANNTZMKJFNR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.12, ALogP 3.06, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CCn1nnc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: IIYLGSKFTYDEID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
InChIKey: WJXFCBUMAXNPLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: GKQCJUSPLSEUKC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: DKUJACOBAKIJQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: LLZPXWNSZOEXRM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(C(F)(F)F)c3)c21
InChIKey: BCLCATIAJDFAPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: IJPJFSRSZPHFNX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnc3)cc12
InChIKey: GXDRKMVYBOOCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.36, ALogP 2.52, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: VXPMRWMAUGDZCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 570.69, ALogP 5.67, HBA 8, HBD 2, PSA 120.03, QED 0.25
Compound (SMILES): Cc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: ASZXFMFROJTYBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against AT1 receptor in the presence of 0.01% BSA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.9, ALogP 4.47, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIKey: ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.36, ALogP 3.61, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCC1Oc2c(O)cccc2C12CCN(C)CC2
InChIKey: LQACPCZDXSYESU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIKey: LULNWZDBKTWDGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibitory activity against acetylcholinesterase from electric eel
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: IRPHKCJBSAUIII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: VQTIDCIBXATCPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): c1cnc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: AZJGEHAZLNOBGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 2.93, HBA 7, HBD 0, PSA 55.13, QED 0.54
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: HSLUKGWVBNRWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 361.42, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC
InChIKey: JAGSWKLZBKKKJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 370.41, ALogP 1.86, HBA 7, HBD 3, PSA 133.58, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OLYVUTGQXNIQQG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 370.21, ALogP 3.66, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cn1
InChIKey: ZQAIYVKPDMZOOX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB-453 cells.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 305.34, ALogP 3.2, HBA 5, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-PXNSSMCTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2
InChIKey: KCPOMQGFJBTQPI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.51, ALogP 4.54, HBA 3, HBD 2, PSA 86.29, QED 0.48
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): CC1Oc2c(O)cccc2C12CCN(C)CC2
InChIKey: BOUCSCXAHDVKAT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): CNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1
InChIKey: LCMRPHMVLYACMM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.35, ALogP 1.72, HBA 7, HBD 2, PSA 91.52, QED 0.84
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(F)cc3)c21
InChIKey: APOMRWXYQSHYMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-ZAXDUSRUSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1
InChIKey: SXXANLLRNHHDSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.21, HBA 6, HBD 0, PSA 45.9, QED 0.55
Compound (SMILES): CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: DRUNXIOYVDSGII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 646.79, ALogP 7.41, HBA 8, HBD 2, PSA 120.03, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1
InChIKey: HIONRJFCDLKILS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.2, ALogP 3.79, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): CCCCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CCCC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: CDSHWWDKIJAWNR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 680.8, ALogP 9.28, HBA 10, HBD 4, PSA 181.1, QED 0.07
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCc1ccccc1
InChIKey: NIYZPKSXPVXDFN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 323.48, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCCc1ccccc1
InChIKey: XMJMSAYPJNVDJI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.51, ALogP 5.12, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2Cc1c[nH]c2ccccc12
InChIKey: VKMJGKFQKLVODR-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.48, ALogP 5.33, HBA 4, HBD 1, PSA 58.86, QED 0.43
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cnnn3)cc12
InChIKey: RKQJZPXMZOPXLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): COc1c(C(=O)NC2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)CC2)cc(Br)c2ccccc12
InChIKey: YRIMPLNXOIKKMH-KAHLFYIYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2n1
InChIKey: HRLHWOFWUMHHIP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.2, ALogP 3.79, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: CIGSBJHMSOROSY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.75, ALogP 3.69, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1
InChIKey: DEMZYMHKNNMIGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.68, ALogP 4.53, HBA 7, HBD 0, PSA 43.15, QED 0.33
Compound (SMILES): c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: QMPYBDXJTRQRLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): Nc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: QUQWBNJQTLWIEB-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition against coupled primase-DNA polymerase I assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.13, ALogP 2.94, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: AOIREBHOLIZUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 3.65, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2O
InChIKey: LHBQKFLAPXCANH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.71, ALogP 2.84, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): Oc1[nH]c(Nc2ccc(Br)cc2)nc2ncnc1-2
InChIKey: LAAOZGLNGLIEGP-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.12, ALogP 2.52, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: KDCOAGQKBBVYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 420.9, ALogP 4.19, HBA 6, HBD 0, PSA 42.24, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: AASFRXJJHSMTFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.44, ALogP 3.95, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccc(F)cc3)c21
InChIKey: WUNJSFUQRGEAEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 356.83, ALogP 5.01, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: QJCXYCVUFZIPQG-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 608.71, ALogP 3.27, HBA 10, HBD 4, PSA 164.76, QED 0.16
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: DNEUAPIVDBXPFN-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 586.69, ALogP 1.29, HBA 10, HBD 4, PSA 172.6, QED 0.15
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccccc3)c21
InChIKey: UFBJNPUZMUQXFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: URLYEVZCOFLWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.16, HBA 6, HBD 0, PSA 62.97, QED 0.72
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: KNZXQUNBQJDYHJ-JXCVSLFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 686.66, ALogP 4.51, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CSC1(C)C
InChIKey: PLNSJJUTQRVZIK-GIMGQEMRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 629.82, ALogP 3.98, HBA 6, HBD 4, PSA 118.97, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O
InChIKey: HLVVITIHAZBPKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): C1=C(CCCN2CCN(Cc3ccccc3)CC2)c2ccccc2CC1
InChIKey: BURLNZFZEWVOBR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: MFYVODATWDJWNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCc3ccccc3)c21
InChIKey: CSTQOUIHHVJLQT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.42, ALogP 4.26, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCNc1ccccc1
InChIKey: KXJWNZITOQQZAO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 338.5, ALogP 4.6, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(C(F)(F)F)cc3)c21
InChIKey: OWMWWMZMOLIDRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CCCNc1c2c(nc3ccccc13)CCCC2O
InChIKey: XRKIMANYLDOPAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.35, ALogP 3.43, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: WETURUQUTKXZKR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 228.29, ALogP 2.65, HBA 3, HBD 2, PSA 45.15, QED 0.79
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: YUVNGBZROXQYQH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.42, ALogP 3.68, HBA 6, HBD 1, PSA 116.19, QED 0.42
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccc5ncccc5c4n4cccc34)CC2)cc1
InChIKey: VQMVUGKLGFORBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 4.36, HBA 5, HBD 0, PSA 36.67, QED 0.43
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCN)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: TXFHRXOVMCSUEC-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 508.6, ALogP 1.7, HBA 9, HBD 4, PSA 152.45, QED 0.2
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(C2=NCCCC2)CC1
InChIKey: ZJMAZGLYVRKYRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.58, ALogP 4.49, HBA 4, HBD 0, PSA 28.07, QED 0.68
Compound (SMILES): C=CCN1CCN(c2nc3ccc4ncccc4c3n3cccc23)CC1
InChIKey: ILDJOTZORZWBSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 343.43, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.42
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-WUUNPYLHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(F)c3)c21
InChIKey: OYECSEBZWOFEHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(C)/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-NFNQMPKISA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 4 using cell membranes prepared from HEK293 cells
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PSGBSWDRJJWEDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 374.46, ALogP 3.94, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12
InChIKey: NOIZELMBLJHYSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.52, ALogP 3.3, HBA 7, HBD 0, PSA 50.83, QED 0.44
Compound (SMILES): CN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: AJVFZHILGGIADJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1
InChIKey: YVTHPCKJOKJJHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.5, ALogP 4.09, HBA 7, HBD 0, PSA 55.13, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PADMFNVKWGURLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.45, ALogP 3.81, HBA 4, HBD 0, PSA 23.78, QED 0.57
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(Cl)cc3)c21
InChIKey: HEKGBDCRHYILPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: CZUPUFGAPNROGT-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 565.65, ALogP 2.7, HBA 10, HBD 3, PSA 152.73, QED 0.19
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3F)c21
InChIKey: CITBUWNJIQLRPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75