lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChIKey: QSUSKMBNZQHHPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence polarisation (FP) assay for active p38alpha MARK: FP signals were measured with a PHERAstar microplate reader (BMG Labtech) using black, low-binding half-area 96 well plates (Corning). Each binding data point was carried out in duplicate or triplicate. Data were recorded in millipolarisation (mP) units and measured at an excitation wavelength of 485 nm and an emission wavelength of 520 nm. Tris(hydroxymethyl)aminomethane (Tris) assay buffer was used in all binding experiments and consisted of 10 mM Tris, 50 nM potassium chloride, and 3.5 mM 3-((3-cholamidopropyl)dimethylammonium)-1-propanesulfonate (Chaps) at pH 8.0. The recombinant active His-tag p38α MAPK used in the ligand binding assays were prepared as described by Bukhtiyarova et al.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.51, ALogP 5.12, HBA 4, HBD 1, PSA 50.94, QED 0.42
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZMDMPUVIZFSSCM-NQIIRXRSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.57, ALogP 2.48, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CCCc1c(OC(C)(C)C(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: JYSPMAJXLWXDMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.29, ALogP 4.04, HBA 4, HBD 1, PSA 72.56, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccccc3)cc21
InChIKey: WMNVYPIDBPUURP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.46, ALogP 3.26, HBA 6, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: XVALFXOLDAVCKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.45, ALogP 3.4, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: VQVKHCWYXCFZSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 455.56, ALogP 4.7, HBA 6, HBD 2, PSA 106.66, QED 0.46
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC(C)NC(C)C4)cn3)ncc12
InChIKey: RVRDNOJFPRMUSX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.46, ALogP 4.3, HBA 8, HBD 2, PSA 87.97, QED 0.54
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: GGNIULHSXFVFEY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.39, HBA 9, HBD 1, PSA 102.24, QED 0.59
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: QHXAANLQXKLJSI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.44, ALogP 1.92, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccccn3)ncc12
InChIKey: QZDZRDATWGQUSE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.28, ALogP 4.12, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RVSLLQIPFFIMSB-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory concentration against 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: QEWCDBOSGBDOOY-UZLBHIALSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: HLZPUXJHOJGNRM-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.59, ALogP 1.54, HBA 5, HBD 2, PSA 89.95, QED 0.61
Compound (SMILES): C[C@]1(c2cccc(C#N)c2)CC[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: IYUIEIUSJIXZIL-AZSVPQILSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 532.58, ALogP 5.52, HBA 4, HBD 2, PSA 79.6, QED 0.48
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ALEYUGRGWDAOKK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.57, ALogP 3.36, HBA 9, HBD 2, PSA 105.04, QED 0.56
Compound (SMILES): CNC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1
InChIKey: VHFKZQZMAGFMSY-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.55, ALogP 2.95, HBA 3, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccccc3Br)cc2)[C@H]1C(=O)NO
InChIKey: MRBPTYYVXXZQBB-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Br)cc3)cc2)[C@H]1C(=O)NO
InChIKey: UWPHCZNYIWQCKD-APWZRJJASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3F)cc2)OC1(C)C
InChIKey: XKBNHDVAPLMJLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 451.35
Compound (SMILES): CCSc1ccc(CC(C)N)cc1
InChIKey: WOBAXWXQKSIHCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: MLKXDPUZXIRXEP-RQZCQDPDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
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): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12
InChIKey: XZYIYZYWEWKEQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: IEQUHIKSZOVGIM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.48, ALogP 2.45, HBA 8, HBD 2, PSA 87.97, QED 0.71
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: NVDOAEUQMOJQDI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 390.42, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIKey: HRIUAKLNJFGFHN-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 459.3, ALogP 2.17, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(F)cc1N
InChIKey: ODXYYPIOITXURW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.62, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): COc1ccc2ncc(-n3c(C)c(Cc4cccc(O[C@@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)cc2c1
InChIKey: VBLJJBHFZCXXCW-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 550.53, ALogP 6.84, HBA 6, HBD 1, PSA 82.81, QED 0.23
Compound (SMILES): COc1ccc(-n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: WASROFIOUZGJFW-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.49, ALogP 6.29, HBA 5, HBD 1, PSA 69.92, QED 0.31
Compound (SMILES): O=C1NC[C@@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-Cytisine binding to nicotinic acetylcholine receptor alpha4-beta2 from rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]spiroperidol (0.5 nM) in rat striatal membranes
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 19290 nM (pChEMBL 4.710000038146973)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): COc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1
InChIKey: ZWDPCCYPKKXXRE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 307.35, ALogP 2.61, HBA 4, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): O=C1c2ccccc2-c2ccc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)cc21
InChIKey: DZCXTGRGGXYURS-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.36, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)O
InChIKey: FEKWQQSAYWVIBW-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 372.35, ALogP 1.44, HBA 4, HBD 3, PSA 106.94, QED 0.75
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KSSFIOAISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of forskolin-induced increase in cAMP in human 5-hydroxytryptamine 1A receptor expressed HeLa cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): CCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: BXZSHOGOEKAIFQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki = 2121 nM (pChEMBL 5.670000076293945)
Descriptors: MW 272.42, ALogP 3.84, HBA 3, HBD 2, PSA 38.05, QED 0.81
Compound (SMILES): C[C@H]1CC(N)=N[C@H]2CCC[C@H]21
InChIKey: JABSMABHPFQNPH-FXQIFTODSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1(C(=O)OC(=O)C2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCCC2(C)c3cc(O)ccc3CCC12
InChIKey: CXSWMXMKWWOTPK-PZXRDPTESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.71, ALogP 6.89, HBA 5, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCCCC[C@H]12
InChIKey: BFSHJUMYVDDDRE-OPRDCNLKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 180.29, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-QZTJIDSGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): Cc1ccc(Sc2ccccc2CNCCF)c(N)c1
InChIKey: OGVZXKWRLUGGKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki = 4426 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.41, ALogP 3.79, HBA 3, HBD 2, PSA 38.05, QED 0.63
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: MEHHCBRCXIDGKZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.36, ALogP 4.09, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2ccccc2-3)[C@H]1C(=O)O
InChIKey: PJJUPJRHTRONSU-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.4, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C#N)ccc2C1
InChIKey: VQEFMIATWHWTNX-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Low inhibition constant against [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 245.37, ALogP 2.8, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): C[C@H]1CC(N)=N[C@H]2CCCC[C@H]21
InChIKey: WFMGCLWNKZKHCB-CIUDSAMLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: UYAJXUWXGJUCAT-AAAWEMBMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.36, ALogP 1.19, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): C=CCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: XEZCTGHRWRPHGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki = 2908 nM (pChEMBL 5.539999961853027)
Descriptors: MW 284.43, ALogP 4, HBA 3, HBD 2, PSA 38.05, QED 0.48
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3Br)cc2)[C@H]1C(=O)O
InChIKey: VIAYYCHNLYHTSB-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 433.26, ALogP 2.07, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: IWWXIZOMXGOTPP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-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 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)Cc2ccccc2-3)[C@H]1C(=O)O
InChIKey: NLHFBKTUWJUOKV-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 366.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
InChIKey: HMWHYVPVLJQNRD-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 3, PSA 89.87, QED 0.62
Compound (SMILES): Cc1ccc(Sc2ccccc2CN)c(N)c1
InChIKey: PEFLMXJNQRODSP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki = 5296 nM (pChEMBL 5.28000020980835)
Descriptors: MW 244.36, ALogP 3.19, HBA 3, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Cl)s1
InChIKey: VEZBOQCTMXVJAG-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to nicotinic acetylcholine receptor alpha4-beta2 from rat cerebral cortex
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.8, ALogP 2.82, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1cc(N)c(Sc2ccccc2CN(C)C)cc1F
InChIKey: KTFFRYZZEFRULN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
InChIKey: XRYANSHQGSXETP-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccccc2)[C@H]1C(=O)O
InChIKey: SZUBJWFYDNLJEC-VHSXEESVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.26, ALogP -0.36, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): CCCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: GZRLZFDDKKLOGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki = 3549 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.44, ALogP 4.23, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TZKJHTCXJGVDCI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.36, ALogP 1.31, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): Cc1ccc(Sc2ccccc2CNCCCF)c(N)c1
InChIKey: TZHJRGABGIEARJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.43, ALogP 4.18, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): NC1=N[C@H]2CCCC[C@@H]2CC1
InChIKey: AEIXJVBMYJIICX-SFYZADRCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 152.24, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): NC1=N[C@H]2CCCC[C@H]2CC1
InChIKey: AEIXJVBMYJIICX-YUMQZZPRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 152.24, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1cccs1
InChIKey: SRKWHAJRJDBXCG-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.35, ALogP 2.17, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCOC2=O)cc1
InChIKey: XNKBKFNLOYVTSF-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.38, ALogP 2.99, HBA 4, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21
InChIKey: ZBGJAJZKWFRSPU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.84, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: LHWQBUMJKGGLOH-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 481.47, ALogP 3.85, HBA 6, HBD 1, PSA 79.25, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: KASHBTOPZJTDFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): C[C@@H]1CC(N)=N[C@H]2CCCC[C@@H]12
InChIKey: WFMGCLWNKZKHCB-VGMNWLOBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: KNFKPQJGTFXNMB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: OENDJQYCPXNUJP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.91, ALogP 3.79, HBA 9, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)cc1Cl
InChIKey: VJHQQVOFWCXUBZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 428.35, ALogP 4.3, HBA 8, HBD 1, PSA 88.08, QED 0.6
Compound (SMILES): O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIKey: VOSNNSVWVJFJCR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): N[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: KTHMSZIGCQCCFJ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 959.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 256.31, ALogP 1.93, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: HKCGVSYYAMBCJV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): Cc1c(Oc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: PESUMSRASMUYKX-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.33, ALogP 7.93, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): CC1CCC(=O)C1=O
InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1C(=O)CCC1=O
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCCC[C@H]12
InChIKey: WFMGCLWNKZKHCB-IWSPIJDZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCC[C@H]12
InChIKey: JABSMABHPFQNPH-BWZBUEFSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: NGWYJYHAFLMHNW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.23, ALogP 1.57, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): C#CCOc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1
InChIKey: HEMWJRLDDQKGLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 493.48, ALogP 6.15, HBA 5, HBD 0, PSA 49.69, QED 0.29
Compound (SMILES): CC(=O)C(=O)c1ccccc1
InChIKey: BVQVLAIMHVDZEL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 148.16, ALogP 1.46, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): CC(=O)C(C)=O
InChIKey: QSJXEFYPDANLFS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 86.09, ALogP 0.16, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZYEONEYSNIUGRA-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.21, ALogP 0.01, HBA 4, HBD 4, PSA 142, QED 0.44
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 244.68, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FKOYORNUXJRIQT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.7, ALogP 3.71, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(F)cc3)nn12
InChIKey: PISRVNOAPOPQHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.26, ALogP 1.44, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): Cc1c(Oc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: NOWYXMPKECMLMR-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.33, ALogP 7.93, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC)nc2c(N)ncnc21
InChIKey: CKJUAZRELOOOMQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): CCCc1ccc(Oc2c(C)n(-c3noc4cc(Cl)ccc34)c3ccc(OC(F)(F)F)cc23)cc1O[C@@H](C)C(=O)O
InChIKey: NKVXQMXXQRJUBJ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 588.97, ALogP 8.23, HBA 7, HBD 1, PSA 95.95, QED 0.19
Compound (SMILES): O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: SGKVXDKTNJHBCA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IVUXDMQTCNWTDP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.46, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: DRRFJWRBSWXNFW-KWJLTHHISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccc(Br)cc21
InChIKey: ZMUDJFYABJTCOO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 469.28, ALogP 5.71, HBA 4, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: FGSBLNUFHHXQKM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 332.22, ALogP 1.98, HBA 8, HBD 2, PSA 160.88, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(C)c(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIKey: QRGIUBNDZNAVAU-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 574.94, ALogP 7.08, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): CN(C)c1ccc(C(O)C(=O)c2ccccc2)cc1
InChIKey: DGPYFXUBTULRPD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.67, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: FLHRNVLCKMTQAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC(F)(F)F)nc2c(N)ncnc21
InChIKey: KMLKYPXEIVGNDC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.39, ALogP 3.87, HBA 7, HBD 1, PSA 78.85, QED 0.51
Compound (SMILES): COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: KEAAYBPDOZWODP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.51, ALogP 3.01, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): O=S(=O)(Cc1ccccc1)Cc1ccccc1
InChIKey: AWHNUHMUCGRKRA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.33, ALogP 2.8, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(OCc3ccccc3)ccc21
InChIKey: VVWULALTONIGFQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.48, ALogP 5.92, HBA 5, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): O=C(O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: VDZUYWMVYLIKHW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.39, ALogP 4.54, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CO[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: IKTSXTHXYZRAPU-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.32, ALogP 2.61, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Cc1c(Oc2cc(Cl)cc(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: CYYCGMVJHHNAFY-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 581.33, ALogP 7.93, HBA 7, HBD 1, PSA 95.95, QED 0.21