lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O
InChIKey: LNJYGNLGJFKFCM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.98, ALogP 3.06, HBA 8, HBD 1, PSA 101.31, QED 0.47
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1
InChIKey: YYYAVCKEQQNXIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.9, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: UBYBLIILTZTSFV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HAPYOOOJPQOLHH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 406.85, ALogP 3.36, HBA 6, HBD 1, PSA 88.84, QED 0.66
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIKey: VEVZSMAEJFVWIL-UHFFFAOYSA-O
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to human LXRalpha-LBD by surface plasmon resonance
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 287.25, ALogP 2.91, HBA 5, HBD 5, PSA 112.45, QED 0.35
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZSZOBVLJWIXXND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.36, ALogP 3.25, HBA 4, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): Cc1ncc(Cc2csc(CCO)c2C)c(N)n1
InChIKey: HLBXMICRXICHJQ-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 263.37, ALogP 1.86, HBA 5, HBD 2, PSA 72.03, QED 0.88
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 YU2-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CCc1ccccc1
InChIKey: SMBDWEURJAAOAQ-GOTSBHOMSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.55, ALogP 4.4, HBA 3, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccc2ccccc2c1
InChIKey: UVFBPEBPXILYRM-UIOOFZCWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 455.58, ALogP 5.16, HBA 3, HBD 3, PSA 66.4, QED 0.32
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human cloned dopamine D2 receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12
InChIKey: KHTUORKUWBDRBX-SSDOTTSWSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: EC50 = 307.81 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.89, ALogP 3.26, HBA 7, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: LZDVGHOBYFYGHX-OALUTQOASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.53, ALogP 4.2, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CC1CCCCC1
InChIKey: DQYQHPUASSQDSB-VXKWHMMOSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.57, ALogP 4.73, HBA 3, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)c1ccccc1
InChIKey: ZOFFBAOTPKMRBJ-SFTDATJTSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.49, ALogP 4.14, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GNCWXHHRBZYERE-OALUTQOASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): CCCCSCC(=O)C(F)(F)F
InChIKey: PEBSSHOGFAFMQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 200.22, ALogP 2.65, HBA 2, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIKey: IEMSLTPIYQZIGD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 539.94, ALogP 6.69, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)NCc3cccc(F)c3)CC2)CC1
InChIKey: QJFXDZVKRFQGQF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.62, ALogP 4.55, HBA 4, HBD 2, PSA 56.84, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GIYCAHCPFIZYMQ-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: MUYREESVDCFSSL-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 434.5, ALogP 2.29, HBA 6, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cccc3Cl)CC2)CC1
InChIKey: ZWNBANLWZZXEKO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 505.49, ALogP 6.04, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BEMAWHUATSKVDF-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.56, ALogP 3.2, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1
InChIKey: PIKIDBPDYRQPFX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: TTZQPUPTVJAEIJ-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 478.51, ALogP 2.42, HBA 7, HBD 3, PSA 130.09, QED 0.37
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: FDBNUXAMAFEWOP-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 468.99, ALogP 4.08, HBA 4, HBD 3, PSA 101.87, QED 0.24
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ANDYBNKRXGVQGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: LUJLISGGFLGFKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(F)cccc3F)CC2)CC1
InChIKey: GRLCSEWTOACLTP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OYFJDPJIGCMKKI-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 504.59, ALogP 3.23, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: SVLPSGKSYVCBRQ-LADGPHEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 490.56, ALogP 2.84, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HASNZFFRDSPBMJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 439.63, ALogP 4.54, HBA 5, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: DGRXLTADUFHHBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 425.6, ALogP 4.23, HBA 5, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cc(F)ccc3F)CC2)CC1
InChIKey: NXJNUASOAQRPKJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)CC1
InChIKey: NIQWPNGICRVKCM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DIZGMOHGYCJEBO-JTHBVZDNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.51, ALogP 2.2, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YURFZWNLXFKRFO-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 498.56, ALogP 1.62, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: AVIOZEGAUFSOTR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.07, ALogP 5.39, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(F)(F)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CYLJDKJSOJVUOS-PZJWPPBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 455.46, ALogP 3.77, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: IDPUQOWVIAMLNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.9, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: NTOHKBIOUPYUFZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.86, ALogP 3.53, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c(OC)c1
InChIKey: HZACYYQCKLSFDB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 496.65, ALogP 4.75, HBA 6, HBD 2, PSA 75.3, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)CC1
InChIKey: MHMZJEYRSGRQHH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 471.05, ALogP 5.38, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H](N(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LSEJNPTVWWYHHK-NGYIFUPDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BVFWOEMSVMBUTK-RBDMOPTHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 435.48, ALogP 2.5, HBA 6, HBD 4, PSA 120.78, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@H](O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BVFWOEMSVMBUTK-PIPMEXSNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 435.48, ALogP 2.5, HBA 6, HBD 4, PSA 120.78, QED 0.35
Compound (SMILES): NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: FJIMRIOSHHZOSF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.5, ALogP 3.42, HBA 2, HBD 2, PSA 86.4, QED 0.63
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1C
InChIKey: IHBJHLUWGRKAPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 318.8, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1C
InChIKey: PCZHCTVLCPQAAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 332.83, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1C
InChIKey: VGUGGBCMZNBMLT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.78, ALogP 3.26, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
InChIKey: RDOMXRLTFIMTTK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 263.77, ALogP 2.4, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MVVUJPWQKLPZEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 466.63, ALogP 4.74, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QZMMDSUYRAUHCK-RBBKRZOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 433.46, ALogP 2.71, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: LYHXSDWIWVVZPB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.38, ALogP 4.87, HBA 4, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: YZHPFFVLNPTVQU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 401.32, ALogP 4.05, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: GGDZOYZQDNYTKY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: HEBFKAQNVHADTH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.2, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: APWBVHFSBGGAAZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): N#Cc1ccc(Cl)cc1CN(CC1CC1)C1CCNCC1
InChIKey: SZGPIMTWJRXOAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.84, ALogP 3.18, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)CCO)c34)cc2C)cn1
InChIKey: RHKOFLSVENLYDP-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.56, ALogP 4.4, HBA 8, HBD 2, PSA 109.7, QED 0.36
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3Cl)CC2)CC1
InChIKey: LHOVFJRBCVNIQC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 471.05, ALogP 5.38, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): O=C1[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)NCCCN1O
InChIKey: ISONEAYXNYSTJQ-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.43, ALogP 1.83, HBA 6, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1OC
InChIKey: VXYNDBOWMKXSIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 320.78, ALogP 2.96, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1OC
InChIKey: FUFMKPBBSWMURG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.8, ALogP 3.22, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: AGMDTTZXAPEAGG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 291.83, ALogP 3.17, HBA 3, HBD 1, PSA 39.06, QED 0.93
Compound (SMILES): Cc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
InChIKey: KYPLTYNYSYVGGA-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 296.35, ALogP 3.32, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(C(F)(F)F)ccc21
InChIKey: CELCJNIQYYQLHB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.32, ALogP 4.03, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): COc1ccc2c(c1)-c1ccc3cccnc3c1NS2(=O)=O
InChIKey: SLHPCVSVVGUJGP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.35, ALogP 3.02, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1
InChIKey: MMGXDAVKLOGDHY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.92, ALogP 4.35, HBA 3, HBD 0, PSA 30.27, QED 0.76
Compound (SMILES): CCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: CIWWULWAOHGVIO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 277.8, ALogP 2.79, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CCCN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: BMVXFNWVJGLCMQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.83, ALogP 3.18, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F
InChIKey: WRACQGSYQITGPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 463.5, ALogP 4.41, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC(F)(F)F)cc1
InChIKey: PUCXAAZLYORUSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 479.57, ALogP 5.12, HBA 5, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccccc1CN(C)C
InChIKey: XIINYKRQARUYJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 291.78, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1OC
InChIKey: GLZVSWBABDDJJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 277.75, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CC(C)CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: OMQYIOYBFXVVIG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 333.91, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.78
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(CC2CC2)CC1
InChIKey: REHHUDOBBSGSPZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 317.86, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(Cc2ccccc2)CC1
InChIKey: DOFZOAMBMNJKJI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.9, ALogP 4.31, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C#N)cc1
InChIKey: NLHDACBKUHRZEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): CCCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: VPRYXFZYUOZSQO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.88, ALogP 3.91, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C#N
InChIKey: XTALQXXENKAGEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(C#N)c1
InChIKey: UWCGILLDYHOPEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.03631 nM (pChEMBL 10.4399995803833)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)s1
InChIKey: BWZPDZRPJIBWAU-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.26, ALogP 3.86, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C
InChIKey: QPPYSOHWFOUKPX-MRXNPFEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.95, ALogP 4.86, HBA 7, HBD 1, PSA 89.47, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1cccs1
InChIKey: CPSRVVXBTZFZPM-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.37, ALogP 3.1, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NASYCHQKVXYGPX-PZJWPPBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 421.45, ALogP 2.37, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1
InChIKey: WYCWVUGQDBCHEF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: UOPYFDKQWMFBDI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)Cc1ccccc1Oc1cccc(Cl)c1
InChIKey: BSYKAWMTFFQDNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: NAWINJQHBDRTRT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.83, ALogP 3.13, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: BTPIAENMZXEBEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.85, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: SQXMVZALZWYNAX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 263.77, ALogP 2.4, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F
InChIKey: KTXYACXXINQJMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.04786 nM (pChEMBL 10.319999694824219)
Descriptors: MW 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: DMKNBJGZUPGVEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: GMTUNRCWXIGLSX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.04786 nM (pChEMBL 10.319999694824219)
Descriptors: MW 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F
InChIKey: BPYJWNTUBNVSJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2N)c2ncccc2c1
InChIKey: SGADTTGVWFMUEK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 343.41, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LBCLZTXMMZKWOQ-AZGAKELHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 500.56, ALogP 3.45, HBA 7, HBD 3, PSA 116.93, QED 0.25
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3N)c2n1
InChIKey: QXWYTDYZQIMZBQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.93, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): CN1CCC(N(C)Cc2cc(Br)ccc2C#N)CC1
InChIKey: CLLXBPULJAFQHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.25, ALogP 2.85, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIKey: PIVRFBAMCBQCDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)cc1
InChIKey: LOMPCAVUANIGGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.02239 nM (pChEMBL 10.649999618530273)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccccc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XZHJCGLTNPMNLE-XTEPFMGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.59, ALogP 3.86, HBA 6, HBD 3, PSA 103.79, QED 0.25
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(OC)n1
InChIKey: YWDUWTRHFYJSRS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 477.42, ALogP 4.5, HBA 6, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: FBDCQORXLIVIPH-PWUSVURUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 42 production
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 564.73, ALogP 3.34, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)ccc1O
InChIKey: ODBZGVNPNRYIIU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 227.26, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(OC)n1
InChIKey: GRBLLKQGHHQICT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.43, ALogP 4.36, HBA 6, HBD 3, PSA 105.24, QED 0.51
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46