lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: SPFYMRJSYKOXGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.4, ALogP 2.32, HBA 5, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-CQSZACIVSA-N
Target: Translocator protein (SINGLE PROTEIN), Mus musculus
UniProt: P50637
Assay: Binding affinity to mouse TSPO expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-DNVJHFABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards Opioid receptor mu 1 using guinea pig ileum (GPI) assay was determined for the compound
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-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 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human microsomal CYP2D6 expressed in baculovirus infected BTI-TN-5B1-4 cells incubated for 30 mins by luciferase assay
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-GFCCVEGCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: HXCDEZDRGXIHKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
InChIKey: GLVRJEJEXGVOMJ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 2.74, HBA 4, HBD 1, PSA 55.04, QED 0.53
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: JCYAYKQSZYSTGG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.5, ALogP 4.02, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): C[C@@H]1CN(CCCCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: WWHQUUWBFSSVDA-OKILXGFUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.5, ALogP 2.6, HBA 5, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)N1
InChIKey: JJZCOPQZNMJSKH-TXEJJXNPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.45, ALogP 1.82, HBA 5, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: WCGXJPFHTHQNJL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Ability to displace [3H]-SR- 141716A binding to human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIKey: NUAABSUTOZGFHF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO
InChIKey: LPMBTLLQQJBUOO-KTKRTIGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.59, ALogP 4.84, HBA 3, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: IVPBWXCQFBOUNC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.41, ALogP 4.27, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: VOKSWYLNZZRQPF-GDIGMMSISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: ZBVBPDNSLDPENM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.58, ALogP 4.88, HBA 4, HBD 0, PSA 25.24, QED 0.53
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: KIBTUVSBDSDCNM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.52, ALogP 2.96, HBA 5, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): Nc1cc2nc3ccccc3nc2cc1N
InChIKey: VZPGINJWPPHRLS-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 4974 nM (pChEMBL 5.300000190734863)
Descriptors: MW 210.24, ALogP 1.95, HBA 4, HBD 2, PSA 77.82, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Ability to displace [3H]CP-55940 from the membranes prepared from HEK cell line with F3.25 (190)A mutant Cannabinoid receptor 1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: PFEUKVRZIQOBBQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 395.57, ALogP 3.74, HBA 5, HBD 0, PSA 28.48, QED 0.57
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: BHVDELPYDQJPHR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of radiolabeled NPY from human neuropeptide Y1 receptor
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 4253.71
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QGXADYZSETUYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]WIN-55212-2 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 462.81, ALogP 6.87, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.77, ALogP 2.81, HBA 6, HBD 0, PSA 71.06, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(N)=O
InChIKey: FATBGEAMYMYZAF-KTKRTIGZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 281.48, ALogP 5.51, HBA 1, HBD 1, PSA 43.09, QED 0.31
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: SWRQHHJAXCNFGU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: PAQOLVFJAVGSLY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.53, ALogP 4.1, HBA 4, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: HNSXISBJVADGBQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]- pyrilamine from rat brain membrane Histamine H1 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.56, ALogP 4.8, HBA 4, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: KNHUKKLJHYUCFP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02692
Assay: Binding affinity to rat recombinant L-FABP high affinity site expressed in Escherichia coli BL21(DE3) at 20 deg C by fluorimetric assay
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 242.7, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CC1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIKey: DFDGRKNOFOJBAJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 218.21, ALogP 1.47, HBA 3, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1
InChIKey: GLGAUBPACOBAMV-DOFZRALJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.56, ALogP 6.41, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(O)cc1
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.28, ALogP 3.4, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(O)cc1
InChIKey: NUVBSKCKDOMJSU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.18, ALogP 1.57, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccccc12
InChIKey: JGABMVVOXLQCKZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccc(F)cc12
InChIKey: YKZPWHOKZPODTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1
InChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChIKey: ADIMAYPTOBDMTL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Cichorium intybus
UniProt: Q9SPL6
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Scenedesmus acutus assessed as reduction of oxygen evolution
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 233.1, ALogP 3.09, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: MLKXDPUZXIRXEP-MFOYZWKCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.42, ALogP 4.37, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: IDKAXRLETRCXKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.14, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibitory activity against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: YVGGHNCTFXOJCH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.49, ALogP 6.5, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCN(C)CC4)CO5)cc3)c(C)c2)no1
InChIKey: XNFJKHWCJLRFLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.6, ALogP 5.63, HBA 6, HBD 1, PSA 80.49, QED 0.4
Compound (SMILES): CC12CCC(CC1=O)C2(C)C
InChIKey: DSSYKIVIOFKYAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide substrate by Ellman method based colorimetry
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 152.24, ALogP 2.4, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CCNc1nc(Cl)nc(NC(C)C)n1
InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N
Target: Photosystem Q(B) protein (SINGLE PROTEIN), Poa annua
UniProt: Q9XQA6
Assay: Inhibition ofphotosystem II in s-triazine-susceptible Poa annua leaf thylakoid membrane assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.69, ALogP 1.78, HBA 5, HBD 2, PSA 62.73, QED 0.8
Compound (SMILES): c1ccc2[nH]ccc2c1
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 117.15, ALogP 2.17, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: QKJLDOBXDUVGEE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of smooth muscle cell ACAT activity for cells stimulated by cationized LDL.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.58, ALogP 7.56, HBA 1, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(O)CCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: GYDHQUSXESKSIV-FCRBFTOGSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 391.53, ALogP 3.13, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): O=C(O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: AFVYXQHLVZPGPW-NBGZVGPFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 377.51, ALogP 2.74, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): COCc1cccc(CC(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-HZGHLMDASA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): CCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-ZYDVLUBLSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: CKFBIYVXNYYXAI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VJKINUSGSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSCc1nn[nH]n1
InChIKey: RYDCYDHZIZMYHC-NBGZVGPFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 401.54, ALogP 2.36, HBA 6, HBD 2, PSA 95, QED 0.44
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COC(=O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: MUBZHMHTJMLOHH-WZUSVKQHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 391.53, ALogP 2.82, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-LRTHXSJKSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1CCCCC1
InChIKey: RSHHWIMRRJFJJN-GJOXONGWSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 351.49, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
InChIKey: DVDIXSPSNQPVNX-QHYGYJHXSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 385.5, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: UZCVIBSSODXGNY-XIFFAYIDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 359.47, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2
InChIKey: AAEKULYONKUBOZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: SIIICDNNMDMWCI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [3H]WIN-35428 radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CC(C)(c1ccccc1)C(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: QJAUBUSJQRXFTG-GETIXZKPSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.52, ALogP 3.91, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-HJWRWDBZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line using [125I]RTI-55 as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)CCc1ccccc1
InChIKey: GDVRZKITCJWGMS-KWBANXLOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CC(O)(/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc1ccccc1
InChIKey: IGVPZJXNGDQLRO-MUEFQPRUSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VDYYAZEHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding constant for full-length p38-alpha
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)ccc3n2)cc1
InChIKey: OMDFUGQWTUUDGN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of [3H]AMPA binding to human Ionotropic glutamate receptor 2
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.34, ALogP 0.61, HBA 5, HBD 3, PSA 103.79, QED 0.75
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: IBPWGZKZWJYGLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 443.64, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.41
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: GPMXUUPHFNMNDH-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 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): c1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: ONLSHDMBVNRMPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 361.49, ALogP 5.23, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: FFGPTBGBLSHEPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 236.27, ALogP 3.39, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P18871
Assay: Compound was evaluated for inhibition of binding of [3H]yohimbine to Alpha-2 adrenergic receptor in porcine alpha2-clone
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR1 in calf kidney using sodium D-glucoronate as substrate treated with compound for 10 mins prior to substrate addition by UV spectrophotometer analysis
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: ZVVCSBSDFGYRCB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 cells in competitive binding assay with [3H]LTB4
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.59, ALogP 5.43, HBA 6, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87