lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNCC3c3ncccn3)cc12
InChIKey: IMSBLSSUHKSGTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.6, ALogP 4.84, HBA 7, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3C1C2
InChIKey: JNYHIUUHNNPPEZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 330.43, ALogP 4.2, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCCN3CCC(O)CC3)c12
InChIKey: GPKJUEQFPWFURK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CQUBQMZYVNPVPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.54, ALogP 5.89, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: XQDVWYSATRRSMJ-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in standard 3'-processing assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): N=C(N)NCc1cccc(I)c1
InChIKey: PDWUPXJEEYOOTR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(Cc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: IHXDASKFODJFGQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.52, ALogP 5.38, HBA 2, HBD 2, PSA 39.26, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCN3CCC(O)CC3)c12
InChIKey: ROUAURUVDJAXOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 379.46, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCN3CCC(O)CC3)c12
InChIKey: NIXHGJLLEYNHAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: YRWAQBPKMXQEMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.57, ALogP 6.28, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(O)c2)N1
InChIKey: HZAHUPKFCIYWHZ-YVMONPNESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.19, ALogP 0.57, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-XWVZOOPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta-type opioid receptor by radioligand displacement assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenates, using [3H]DPDPE as radioligand.
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNC2(c3ccccc3)OC(=O)c3ccccc32)cc1
InChIKey: DAJOKVSLVAAJLL-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Inhibitory concentration required for the displacement of [3H]NT from neurotensin receptor in rat
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 422.51, ALogP 2.93, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: OHBSIIOTSUMCLG-NSHDSACASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 559.55, ALogP 3, HBA 8, HBD 3, PSA 103.35, QED 0.14
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UWYHMGVUTGAWSP-JKIFEVAISA-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 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): N=C(N)NCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O
InChIKey: AXIZPWCKLXZUBT-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Apparent binding constant against porcine trypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.29, ALogP 0.01, HBA 4, HBD 6, PSA 149.2, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc12
InChIKey: NWIUHJOQNRALHQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.08, ALogP 7.04, HBA 5, HBD 1, PSA 62.91, QED 0.22
Compound (SMILES): NCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: CTQGVUFBEMLQKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.42, ALogP 4.36, HBA 4, HBD 1, PSA 65.46, QED 0.62
Compound (SMILES): CCCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: UTPVRHPOLWVLOE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.58, ALogP 6.15, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): CCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: XLGJTNDMPQXWQX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.56, ALogP 5.76, HBA 2, HBD 2, PSA 39.26, QED 0.53
Compound (SMILES): CCOC(OCC)P(=O)(O)CCCN
InChIKey: QIIVUOWTHWIXFO-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.22, ALogP 0.96, HBA 4, HBD 2, PSA 81.78, QED 0.47
Compound (SMILES): CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
InChIKey: HZAXNPDJVFUGDS-BYPYZUCNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.38, ALogP 2, HBA 6, HBD 4, PSA 96.01, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCN3CCC(O)CC3)c12
InChIKey: AUSXRTGVWVREMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: NFXJRNUPKGYOFE-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 487.59, ALogP 2.44, HBA 8, HBD 3, PSA 103.35, QED 0.36
Compound (SMILES): CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ARFHIAQFJWUCFH-IZZDOVSWSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.3, ALogP 0.64, HBA 7, HBD 0, PSA 106.02, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)oc2ccc(OCCC/C=C/CN3CCC(O)CC3)cc2c1=O
InChIKey: CKLFEYSBTIDHIS-FARCUNLSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.55, ALogP 4.94, HBA 5, HBD 1, PSA 62.91, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: QSFFDFDTLWXQFV-XFXZXTDPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.31, ALogP 1.71, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN(CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Cc1ccccc1
InChIKey: XXTUDZIPHKNILV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.57, ALogP 6.53, HBA 4, HBD 0, PSA 42.68, QED 0.25
Compound (SMILES): Sc1nnc(Nc2ccccc2)s1
InChIKey: BOJLJKMUGYYKCZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.3, ALogP 2.57, HBA 5, HBD 2, PSA 37.81, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: XPPJXWWWTLEKQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 439.53, ALogP 5, HBA 5, HBD 1, PSA 62.91, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LWFWZRANSFAJDR-JSGCOSHPSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.36, ALogP 1.26, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): CCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: XPCLUWISULHCPB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 374.53, ALogP 5.37, HBA 2, HBD 2, PSA 39.26, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: ZYNLWVKBNSEHTK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 323.39, ALogP 3.79, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: SLVDSHANYGRJLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
InChIKey: VQLPLYSROCPWFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from kappa opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: UXEPXLWCTJUUTO-NSHDSACASA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCc3nc(N)no3)cc12
InChIKey: CVSXIEGQYNXATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.38, ALogP 2.02, HBA 5, HBD 2, PSA 83.97, QED 0.73
Compound (SMILES): CCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: NFMMEMGJUAQARN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.5, ALogP 4.98, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): CCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: ULNJFMBVWYIMOV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 346.47, ALogP 4.59, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): CCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: DSOVZCSZPXGAMI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 233.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 332.45, ALogP 4.2, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): CS(=O)(=O)OCCCCOS(C)(=O)=O
InChIKey: COVZYZSDYWQREU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP -0.28, HBA 6, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): C[C@@](N)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: KFACHLANPCGTFI-FVSJBQLASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1C[C@@H](NC(=O)c1ccccc1)C2
InChIKey: WDPFEPSDGHQGPI-FLPIEVNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.46, ALogP 3.32, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCN3CCC(O)CC3)cc12
InChIKey: DHWCLSSOUOPVES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.56, ALogP 4.85, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): O=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: OLDFLCQPXMVTBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 413.56, ALogP 4.85, HBA 5, HBD 1, PSA 62.91, QED 0.6
Compound (SMILES): Oc1cccc(C23CCNC(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: RVVJNSINJRWUTI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.39, ALogP 3.47, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=c1cc(C2CCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: CTUFOSUSILTDOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.53, ALogP 4.46, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N=C=S)c1
InChIKey: BNAKCEFXXMHXDQ-OAQYLSRUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1C[C@@H](NC(=O)Cc1ccccc1)C2
InChIKey: IRLRCXSDYSNISD-RZFJCUDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 227.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.49, ALogP 3.25, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NQIHMZLGCZNZBN-PXNSSMCTSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.44, ALogP 2.33, HBA 3, HBD 5, PSA 124, QED 0.33
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PWIQCLSQVQBOQV-AAEUAGOBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha LBD (unknown origin) assessed as induction of PGC1alpha co-activator activity by TR-FRET analysis
Measurement: EC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 333.34, ALogP 0.47, HBA 4, HBD 5, PSA 145.51, QED 0.47
Compound (SMILES): O=c1cc(-c2ccncc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GPVSHWFCGTYUGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.53, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: PLHJCIYEEKOWNM-HHHXNRCGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyltransferase (GGT)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.41, ALogP 5.5, HBA 5, HBD 1, PSA 65.84, QED 0.36
Compound (SMILES): CC1(C)OCC2(CN3CCC2CC3)O1
InChIKey: SKIHOOFFVUKSNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 197.28, ALogP 1.23, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): C1OCC2(CN3CCC2CC3)O1
InChIKey: UFKMZGGTOQBHQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 169.22, ALogP 0.46, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](OCOC)CC(=O)O1
InChIKey: XGNUNLFFZAYAOG-JHXDXHAQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 519.68, ALogP 4.68, HBA 7, HBD 0, PSA 91.37, QED 0.22
Compound (SMILES): C[C@@H]1CC2(CO1)CN1CCC2CC1
InChIKey: DXEVNKKMGQXZKF-BFHBGLAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCO1
InChIKey: SHDFPJWENXXDLR-STQMWFEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 303.19, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCO1
InChIKey: SHDFPJWENXXDLR-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 303.19, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: HAHGQVNMKLTSCY-WJMWBRGCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.54, ALogP 2.73, HBA 7, HBD 0, PSA 91.37, QED 0.45
Compound (SMILES): CC(C)[C@@H]1OC(=O)[C@@H](C)COC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: FLYPVINMSITAOM-RMRDIRSESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.46, ALogP 1.57, HBA 6, HBD 1, PSA 93.14, QED 0.79
Compound (SMILES): COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1
InChIKey: RUUILPBPMVBRRX-ASTLDXIKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 449.54, ALogP 2.58, HBA 7, HBD 0, PSA 91.37, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: HKXMQLISPYELRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.49, ALogP 2.68, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: MPSISMSDHLPFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.43, ALogP 3.27, HBA 5, HBD 3, PSA 109.83, QED 0.48
Compound (SMILES): CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](O)CC(=O)O1
InChIKey: OKLJLJXFMBXPDZ-VUMQFKOGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 475.63, ALogP 4.05, HBA 6, HBD 1, PSA 93.14, QED 0.43
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: UCCMWXLZDDHCOI-IQFVJIFQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.63, ALogP 3.9, HBA 7, HBD 0, PSA 91.37, QED 0.26
Compound (SMILES): c1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1
InChIKey: SGQSMRQYEPPNIA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 236.27, ALogP 3.87, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=[Se](O)c1ccccc1
InChIKey: WIHKGDVGLJJAMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 189.07
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C
InChIKey: KNTPFGSYNKRFMD-CGBRIMPHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 519.68, ALogP 4.68, HBA 7, HBD 0, PSA 91.37, QED 0.24
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: STAAVYLOHNGUFX-NPNDYVEYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 533.71, ALogP 4.93, HBA 7, HBD 0, PSA 91.37, QED 0.21
Compound (SMILES): CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChIKey: DOMXUEMWDBAQBQ-WEVVVXLNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 5702.9 nM (pChEMBL 5.239999771118164)
Descriptors: MW 291.44, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: WKQKHFBNIGVTEQ-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Concentration of compound required to inhibit the binding of radioligand [3H](R)-7-OH-DPAT to Dopamine receptor D3 in rat striatum.
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.88, ALogP 1.76, HBA 5, HBD 2, PSA 56.84, QED 0.84
Compound (SMILES): CCN1CCN(C)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Concentration of compound required to inhibit the binding of radioligand [3H](R)-7-OH-DPAT to Dopamine receptor D3 in rat striatum
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: BLMHSWGWEUOGCI-VXSCBNMQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.57, ALogP 3.27, HBA 6, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)c(N)nc2OC)C1
InChIKey: NQAOXCXKUPNSLL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 341.84, ALogP 0.69, HBA 6, HBD 2, PSA 83.72, QED 0.84
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-NRAVZPKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C
InChIKey: DDBPETVFTOPHDM-XXTHSBEZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.63, ALogP 4.05, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): CCCCCCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: MXNNUYDUWHPTRU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.42, ALogP 3.51, HBA 3, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): CCNc1nc(OC)c(C(=O)NC2CN(C)CCN(CC)C2)cc1Cl
InChIKey: KCVFDLHNTSZQNS-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.9, ALogP 1.54, HBA 6, HBD 2, PSA 69.73, QED 0.79
Compound (SMILES): CCNc1nc(OC)c(C(=O)NC2CN(C)CCN(CC)C2)cc1Br
InChIKey: YEQZXAIWXAPBHX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 414.35, ALogP 1.65, HBA 6, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)OCC(=O)N(C)[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)O[C@@H]1C
InChIKey: XLFLWCGFMHRVNS-XRGAULLZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 0.93, HBA 6, HBD 1, PSA 93.14, QED 0.79
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: QSVBXQZVQGKTQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.31, ALogP 1.95, HBA 4, HBD 2, PSA 80.73, QED 0.75
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Concentration of compound required to inhibit the binding of radioligand [3H](R)-7-OH-DPAT to Dopamine receptor D3 in rat striatum
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): C=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: RCCMXKJGURLWPB-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 159.14, ALogP -0.57, HBA 3, HBD 3, PSA 100.62, QED 0.48
Compound (SMILES): O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COCO[C@@H]1CC(=O)OC[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1
InChIKey: ABJHZTBPBIEJNR-ROPHOZQPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.52, ALogP 2.2, HBA 7, HBD 0, PSA 91.37, QED 0.5
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: UXEPXLWCTJUUTO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc2c1C(=O)O
InChIKey: LORDHVAFEHVZBC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.39, ALogP 5.58, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): c1csc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: VINZHXJVOFAMRY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.33, ALogP 4.44, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: YSEMEGXOKULCML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 288.74, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(C)nc21
InChIKey: INDZSXVDVYMLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): COCO[C@H](CC(=O)OC)[C@H](Cc1ccccc1)N(C)C(=O)OCc1ccccc1
InChIKey: YIUQMBBMDDQCEB-LEWJYISDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 > 86000 nM (pChEMBL 4.065999984741211)
Descriptors: MW 415.49, ALogP 3.42, HBA 6, HBD 0, PSA 74.3, QED 0.41
Compound (SMILES): [O-][S+]1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: QZTBMIWQKQVGNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards Dopamine receptor D2 using [3H]spiperone from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.48, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: UONOFUIISFOZLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards Dopamine receptor D2 using [3H]spiperone from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.48, ALogP 3.44, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1
InChIKey: FPSFVONLLBIZFK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 60 mins in presence of [3H]-(+)-pentazocine by radioactivity method
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.48, ALogP 4.76, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cc(SCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: ZTIYSYNCRVTRHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.44, ALogP 5.73, HBA 5, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc(OCC(=O)O)cc1
InChIKey: JWWDUIBPFIEOPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.41, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(Cc1cccs1)Cc1cccs1
InChIKey: STONVWCTAJNPLZ-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.8, ALogP 9.48, HBA 3, HBD 0, PSA 20.31, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cccs1
InChIKey: JVBGBRBEKHETSN-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
InChIKey: MUMCCPUVOAUBAN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 275.26, ALogP 3.17, HBA 4, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): C(=C\C1CCCNC1)\c1ccccc1
InChIKey: QXTASUKXIQDRJK-HJWRWDBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 187.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MERYTOPZZMIEFD-UCQJWODQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against gamma thrombin
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 733.76
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MUPHEXMZSXMJJT-DTNILZMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 657.66
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: YEESKJGWJFYOOK-IJHYULJSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of human leukotriene D4 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.67, ALogP 3.43, HBA 6, HBD 5, PSA 149.95, QED 0.1
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(CCC(=O)O)cc1
InChIKey: CYZPDBCUTFGAPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.37, ALogP 5.27, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): Cc1cc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: KYABLFQOPKKJCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.37, ALogP 5.02, HBA 5, HBD 1, PSA 81.79, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(OCC(=O)O)cc1
InChIKey: HNHWLGWZEJRCKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 407.34, ALogP 4.71, HBA 5, HBD 1, PSA 81.79, QED 0.61
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3NCC2
InChIKey: QQKAHDMMPBQDAC-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase receptor type C-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14761
Assay: In vitro inhibitory activity against recombinant CD45 protein tyrosine phosphatase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 281.36, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)c1ccco1
InChIKey: RQXRUOSDEOYDRY-ZKWNWVNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.6, ALogP 7.6, HBA 2, HBD 1, PSA 42.24, QED 0.23
Compound (SMILES): C(=C\C1CCCN(CCCCc2ccccc2)C1)\c1ccccc1
InChIKey: IRWSTPPEWQMKSY-MSUUIHNZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 319.49, ALogP 5.43, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PEIIBFVUZRSFNO-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibitory activity against GAR transformylase of Lactobacillus casei
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28