lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3ccccc3n2)CCNC1
InChIKey: FEFGXICFKQBCRL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 310.44, ALogP 4.22, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cccc2nc(C(=O)C3(CCC(C)(C)C)CCNC3)ccc12
InChIKey: PJIMUTYPWDGKIC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 324.47, ALogP 4.53, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(Cl)c(Cl)s2)CCNC1
InChIKey: AIGSBZFJFSQVPD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.31, ALogP 5.04, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)(C)S[S+]([O-])Cc1ccccc1
InChIKey: YSMFDQIECFTBNG-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 228.38, ALogP 3.38, HBA 2, HBD 0, PSA 23.06, QED 0.58
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CC(O)C(C)(C)O4
InChIKey: KCMPFWGUVNEDHW-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.47, ALogP 3.95, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): COc1cccc([C@@H](C)NCc2cccc(-c3ccccc3F)c2)c1
InChIKey: AKNXCVXQUJVRHZ-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.42, ALogP 5.35, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1cccc([C@@H](C)NCc2cccc(-c3ccccc3C)c2)c1
InChIKey: YXFPASVLGKUOBI-GOSISDBHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.46, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): COc1cccc([C@@H](C)NCc2cccc(-c3ccccc3OC)c2)c1
InChIKey: MQGLAQHKVWKXHV-QGZVFWFLSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 5.22, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(CN[C@H](C)c3cccc(OC)c3)c2)cc1
InChIKey: AHRINSLALPTLTE-QGZVFWFLSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 5.22, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): COc1cccc([C@@H](C)NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: GCCONIAQVTXXFL-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.43, ALogP 6.23, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): Oc1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: UDPCPBBLLQAUIE-YRWFTTLQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 22230 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)n1ncnn1
InChIKey: PVTZQLSVJXEDHJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK cells
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 300.19, ALogP 2.52, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(C(=O)CCCc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: IYJDZRWRXFDOCU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.6, ALogP 5.85, HBA 4, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: QGDKQFBVOXKNIP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.6, ALogP 5.97, HBA 5, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(F)(F)c3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: SBHVYCDQRFBRBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 520.6, ALogP 6.87, HBA 4, HBD 1, PSA 50.16, QED 0.28
Compound (SMILES): Cl.N=C(N)SCc1ccccc1
InChIKey: WJAASTDRAAMYNK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.25, ALogP 1.81, HBA 2, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): Cl.N=C(N)SCc1ccccc1Cl
InChIKey: CEICVYXCGHTEIT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 200.69, ALogP 2.47, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): Cl.N=C(N)SCc1cccc(Cl)c1
InChIKey: YKIYRIHELXCHJD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 200.69, ALogP 2.47, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): Cl.N=C(N)SCc1ccc(Cl)cc1
InChIKey: QAVHMIYSTFZJAU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 200.69, ALogP 2.47, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): Cl.N=C(N)SCc1ccc(F)cc1
InChIKey: STUFCQTWEPJJSZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 184.24, ALogP 1.95, HBA 2, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): Br.N=C(N)SCc1ccc(Br)cc1
InChIKey: PHMCIGUUXGYEBU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 245.15, ALogP 2.58, HBA 2, HBD 2, PSA 49.87, QED 0.62
Compound (SMILES): Cc1ccc(CSC(=N)N)cc1.Cl
InChIKey: WTAFMQGTBRUAGV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 180.28, ALogP 2.12, HBA 2, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)n2)CCNC1
InChIKey: SVDKSLGSXDLGEV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 329.27, ALogP 4.38, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(N)c(Cl)c2)CCNC1
InChIKey: APFRQKRCPYHTLD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.85, ALogP 3.91, HBA 3, HBD 2, PSA 55.12, QED 0.65
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cnc(N)c(Cl)c2)CCNC1
InChIKey: DJFCVWKVRXLZFF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.84, ALogP 3.31, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3[nH]ncc3c2)CCNC1
InChIKey: JXIHZLYRWFFHPQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 299.42, ALogP 3.55, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: KIMRUTAJTDBFHO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 302.39, ALogP 3.91, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: MJCKYDPFUPMINT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 316.42, ALogP 4.3, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): COc1cc2oc3c(O)cccc3c(=O)c2c(O)c1CC=C(C)C
InChIKey: INFMYEMPDJIILH-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.35, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1cccc([C@@H](C)NCc2ccc(OC)c(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: WAHHHNYICCZJFL-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.45, ALogP 6.24, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): COc1ccc(CN[C@H](C)c2ccccc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: JRFWKLXVTAAZAB-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.43, ALogP 6.23, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): COc1ccc(CN[C@H](C)c2cccc(F)c2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: VWINXACDKLTYJX-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.42, ALogP 6.37, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COc1ccc(CNC(C)c2cccc(C)c2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: DPVDYMFQKDPRNX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.46, ALogP 6.54, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): COc1cccc([C@@H](C)NCc2ccc(Cl)c(-c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: DYTWTDGDADYCBL-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.87, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CNCCC(c1ccc(Cl)c(Cl)c1)n1ncnn1
InChIKey: XENSJUHNMOKFGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 286.17, ALogP 2.18, HBA 5, HBD 1, PSA 55.63, QED 0.91
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1
InChIKey: ZLRRLSAVNUFCQT-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.19, ALogP 2.49, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(-n2nccn2)n1
InChIKey: UOGHZTJKVOOTDF-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK cells
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 353.22, ALogP 1.76, HBA 8, HBD 1, PSA 86.34, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCNC(=O)c3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: SDERZCOZZNDDDM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.59, ALogP 4.73, HBA 5, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(C2CCN(CCCCc3nc4ccccc4n3-c3ccc(F)cc3)CC2)cc1O
InChIKey: CYYGNFHTNGYTMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 515.63, ALogP 6.25, HBA 6, HBD 1, PSA 67.59, QED 0.21
Compound (SMILES): O=C1Cc2ccc(C3CCN(CCCCc4nc5ccccc5n4-c4ccc(F)cc4)CC3)cc2N1
InChIKey: DLTSRUUZBUWIAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.6, ALogP 5.86, HBA 4, HBD 1, PSA 50.16, QED 0.34
Compound (SMILES): Cc1nc2ccc(C3CCN(CCCCc4nc5ccccc5n4-c4ccc(F)cc4)CC3)cc2[nH]1
InChIKey: RDEGTKAAUHCPEX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHOK1 cells assessed as reduction in [3H]inositol phosphate levels by scintillation proximity assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.62, ALogP 6.55, HBA 4, HBD 1, PSA 49.74, QED 0.27
Compound (SMILES): CCc1ccc(CSC(=N)N)cc1.Cl
InChIKey: FLLOBRZODSODRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.3, ALogP 2.38, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): Br.CC(C)c1ccc(CSC(=N)N)cc1
InChIKey: UHEAJXLVIXWYHU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 208.33, ALogP 2.94, HBA 2, HBD 2, PSA 49.87, QED 0.59
Compound (SMILES): Br.CC(C)(C)c1ccc(CSC(=N)N)cc1
InChIKey: LLQPFDDNRVMQLV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 222.36, ALogP 3.11, HBA 2, HBD 2, PSA 49.87, QED 0.6
Compound (SMILES): Cl.N=C(N)SCc1ccc(C(F)(F)F)cc1
InChIKey: MPRCVULMFZRJLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 234.25, ALogP 2.83, HBA 2, HBD 2, PSA 49.87, QED 0.61
Compound (SMILES): COc1ccc(CSC(=N)N)cc1.Cl
InChIKey: QGNMUFKTLKVUHM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 196.28, ALogP 1.82, HBA 3, HBD 2, PSA 59.1, QED 0.57
Compound (SMILES): Br.N#Cc1ccc(CSC(=N)N)cc1
InChIKey: ONSRFABKCKXUCK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 191.26, ALogP 1.68, HBA 3, HBD 2, PSA 73.66, QED 0.55
Compound (SMILES): Cl.N=C(N)SCc1ccc([N+](=O)[O-])cc1
InChIKey: XLXMUFLBCRDKMJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 211.25, ALogP 1.72, HBA 4, HBD 2, PSA 93.01, QED 0.34
Compound (SMILES): Cl.N=C(N)SCc1ccc(C(=O)O)cc1
InChIKey: HPNJQYNCSUCORC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 210.26, ALogP 1.51, HBA 3, HBD 3, PSA 87.17, QED 0.52
Compound (SMILES): Br.CS(=O)(=O)c1ccc(CSC(=N)N)cc1
InChIKey: VVHFKZOVTLSJRV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.22, HBA 4, HBD 2, PSA 84.01, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)C2(CCC(C)(C)C)CCNC2)cc1Cl
InChIKey: MZGJPVOTOHUEGK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 307.86, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIKey: IYHIZUCENFBTJG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 328.28, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(F)c(Cl)c(Cl)c2)CCNC1
InChIKey: BINJCVHVYJSTMI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 346.27, ALogP 5.12, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: NVHLQOKZIFFNOX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 274.34, ALogP 3.27, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): C=C(C)C1Cc2c(cc3oc4cc(O)c(OC)c(CC=C(C)C)c4c(=O)c3c2O)O1
InChIKey: AWFULCQUYOKYCM-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.45, ALogP 4.75, HBA 6, HBD 2, PSA 89.13, QED 0.48
Compound (SMILES): C=C(C)C1Cc2c(c(O)cc3oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c23)O1
InChIKey: SEGCUVJLNASWOR-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.42, ALogP 4.45, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): COc1ccc(CN[C@H](C)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: JXJNOLWWZPDAKP-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.42, ALogP 6.37, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COc1ccc([C@@H](C)N[C@H](C)c2ccccc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: ZQLAZWPQJIPJAJ-IAGOWNOFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.46, ALogP 6.79, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)N[C@H](C)c2ccccc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: ZQLAZWPQJIPJAJ-SJORKVTESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.46, ALogP 6.79, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): C[C@@H](NCc1ccc(OC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1)c1ccccc1
InChIKey: RQHVFCVUHGUXGB-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in absence of extracellular calcium
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.4, ALogP 7.12, HBA 2, HBD 1, PSA 21.26, QED 0.41
Compound (SMILES): Br.N=C(N)SCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: NGBAFQPKXPSRIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.36, ALogP 3.04, HBA 3, HBD 2, PSA 66.94, QED 0.51
Compound (SMILES): Br.N=C(N)SCc1ccc(Cl)cc1Cl
InChIKey: BNMARKYIMABDPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 235.14, ALogP 3.12, HBA 2, HBD 2, PSA 49.87, QED 0.61
Compound (SMILES): Cl.N=C(N)SCc1ccc(Cl)c(Cl)c1
InChIKey: VBJNMXMOMSWRDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 235.14, ALogP 3.12, HBA 2, HBD 2, PSA 49.87, QED 0.61
Compound (SMILES): Br.N=C(N)SCCc1ccccc1Cl
InChIKey: NAPLHVYCGCVNRE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.72, ALogP 2.51, HBA 2, HBD 2, PSA 49.87, QED 0.6
Compound (SMILES): Br.N=C(N)SCCc1cccc(Cl)c1
InChIKey: IEYBRGMQKPZHDJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.72, ALogP 2.51, HBA 2, HBD 2, PSA 49.87, QED 0.6
Compound (SMILES): Br.N=C(N)SCCc1ccc(Cl)cc1
InChIKey: UVABMSKCPFEDJD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.72, ALogP 2.51, HBA 2, HBD 2, PSA 49.87, QED 0.6
Compound (SMILES): C/N=C(\NC)SCc1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: BMXIYHFTLPAQQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 228.75, ALogP 2.78, HBA 2, HBD 1, PSA 24.39, QED 0.62
Compound (SMILES): CSC(=N)NCCc1ccc(Cl)cc1.I
InChIKey: OXWUMJORFBKOEM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 228.75, ALogP 2.77, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CC(C)CC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: BLKNUASSHDJVDJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 288.37, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.85
Compound (SMILES): CCOCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: PKEWUQPHEKJOIK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.34, ALogP 2.51, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CCCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: INEHYFAMZQPYDY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 288.37, ALogP 3.66, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-HNQUOIGGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): Oc1ccc2c(c1O)C[C@@H](c1ccccc1)[C@@H]1CCNC[C@@H]21
InChIKey: FKYWSGYMKJUZEP-ZOBUZTSGSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to adrenergic alpha2B receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.38, ALogP 3.13, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CC2
InChIKey: BGOQGUHWXBGXJW-WMLDXEAASA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): NC(=S)NCCc1ccc(Cl)cc1
InChIKey: YYWDZZBBJUQVJR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.72, ALogP 1.72, HBA 1, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): NC(=O)NCc1ccc(Cl)cc1
InChIKey: KJZQYKWORLVIIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 184.63, ALogP 1.51, HBA 1, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): OCc1ccc(Cl)cc1
InChIKey: PTHGDVCPCZKZKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 142.58, ALogP 1.83, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): SCc1ccc(Cl)cc1
InChIKey: GKQXPTHQTXCXEV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 158.65, ALogP 2.77, HBA 1, HBD 1, PSA 0, QED 0.6
Compound (SMILES): SCc1ccccc1Cl
InChIKey: WWFIIZLHSNBNTC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 158.65, ALogP 2.77, HBA 1, HBD 1, PSA 0, QED 0.6
Compound (SMILES): SCc1ccccc1
InChIKey: UENWRTRMUIOCKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 124.21, ALogP 2.12, HBA 1, HBD 1, PSA 0, QED 0.54
Compound (SMILES): Fc1ccc(CS)cc1
InChIKey: RKTRHMNWVZRZJQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 142.2, ALogP 2.26, HBA 1, HBD 1, PSA 0, QED 0.57
Compound (SMILES): Cc1ccc(CS)cc1
InChIKey: AGFYZLVFPSGUIX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 138.24, ALogP 2.42, HBA 1, HBD 1, PSA 0, QED 0.57
Compound (SMILES): COc1ccc(CS)cc1
InChIKey: PTDVPWWJRCOIIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 154.23, ALogP 2.12, HBA 2, HBD 1, PSA 9.23, QED 0.64
Compound (SMILES): SCc1ccc(Cl)cc1Cl
InChIKey: ZSPXTTVUJDSRNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 193.1, ALogP 3.42, HBA 1, HBD 1, PSA 0, QED 0.65
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1
InChIKey: LWIZTBGDAFNFMW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.39, ALogP 3.57, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1cc(F)c2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1
InChIKey: ZOOYCXCRVKSAIY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 322.38, ALogP 3.71, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c[nH]1
InChIKey: FNXJLFFFNIDKMC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by electrophysiology assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.3, ALogP 3.86, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): SCc1ccc(Cl)c(Cl)c1
InChIKey: CEGBRSQPRQXALB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 193.1, ALogP 3.42, HBA 1, HBD 1, PSA 0, QED 0.65
Compound (SMILES): O=S(=O)(O)c1ccc(Cl)cc1
InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 192.62, ALogP 1.59, HBA 2, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCCCCC1=NN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1c1ccccc1
InChIKey: FQFBUIAGTPLTNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.58, ALogP 5.7, HBA 2, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCCCCC1=NN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1c1ccccc1
InChIKey: XFUOQEGADDBBMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.58, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CCCCCC1=NN(C(=O)NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)CC1c1ccccc1
InChIKey: KMWQCMIRJQCRDA-QEGIFBSNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.59, ALogP 5.8, HBA 2, HBD 1, PSA 44.7, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: SJJCRPJMKKRQSW-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc([C@@]34C[C@@H]3CN(C)C4)cc2)cc1
InChIKey: XIDSCJTYNIXZGW-NQIIRXRSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 370.52, ALogP 3.81, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: BTKBSAYJTCJZMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 355.46, ALogP 4.19, HBA 4, HBD 0, PSA 56.26, QED 0.7
Compound (SMILES): NC(=O)c1csc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: MNJFIVNZRQTGJX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by electrophysiology assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JLPIWKNGEVSKFT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.34, ALogP 3.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CCCCCC1=NN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1c1ccccc1
InChIKey: HZURZTBRYXBYIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.6, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): CCCCCC1=NN(C(=O)NCC2CCCCC2)CC1c1ccccc1
InChIKey: WURIOZZNHAKSDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.53, ALogP 5.31, HBA 2, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): CCCCCC1=NN(C(=O)NCc2ccccc2)CC1c1ccccc1
InChIKey: SZWAYBUJHLEIDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.48, ALogP 4.93, HBA 2, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CCCCCC1=NN(C(=O)Nc2cccc3ccccc23)CC1c1ccccc1
InChIKey: ZQWGPRBGGYHRSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.51, ALogP 6.41, HBA 2, HBD 1, PSA 44.7, QED 0.49
Compound (SMILES): CCCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccccc1
InChIKey: ODKTYNUUBQKMSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.53, ALogP 5.67, HBA 2, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCN1C[C@H]2C[C@@]2(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1
InChIKey: RTBICRVBMOJALC-KNQAVFIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 384.55, ALogP 4.2, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): C=CCN1C[C@H]2C[C@@]2(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1
InChIKey: KRDDFKSJWNNSAT-OFNKIYASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 396.56, ALogP 4.37, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): COc1cc([C@]23CNC[C@H]2C3)ccc1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: XIQZPYGWBQASSN-UTKZUKDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.52, ALogP 3.48, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc([C@]23CNC[C@H]2C3)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: CGYKRSBZMBLFJC-PBHICJAKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 382.41, ALogP 3.37, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccc([C@]23CNC[C@H]2C3)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: AJNRYBGLAQDAEO-DYVFJYSZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 398.41, ALogP 3.25, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COC(=O)Cc1ccc(OCc2cc(-c3cccc(OC)c3)c3ncccc3c2)cc1
InChIKey: DOKUUHZWXPIFPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 413.47, ALogP 5.2, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(COc3ccccc3Cl)cc3cccnc23)c1
InChIKey: VMARDPGLTIIYGC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.86, ALogP 6.14, HBA 3, HBD 0, PSA 31.35, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(COc3cccc(Cl)c3)cc3cccnc23)c1
InChIKey: PHGIHHZUCQVJBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 375.86, ALogP 6.14, HBA 3, HBD 0, PSA 31.35, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(COc3ccc(C(F)(F)F)cc3)cc3cccnc23)c1
InChIKey: RBRVHCMJYHPWCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: MKNJREMNOZKXPS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.47, ALogP 5.95, HBA 4, HBD 0, PSA 55.14, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1
InChIKey: CYVVJSKZRBZHAV-UNZYHPAISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIKey: LYDLODGAUHPYGN-OTYYAQKOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79