lovingscience/chembl-v37-raw-activities huggingface dataset:
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 presence of extracellular calcium
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
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 presence of extracellular calcium
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.43, ALogP 6.23, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): NC(=O)n1ccc(-c2ccc(-c3ccccc3Cl)cc2)n1
InChIKey: ATSGXTVRKKTJHN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by electrophysiology
Measurement: Ki = 0.111 nM (pChEMBL 9.960000038146973)
Descriptors: MW 297.75, ALogP 3.8, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): NC(=O)n1ccc(-c2cccc(-c3ccccc3Cl)c2)n1
InChIKey: YLOSMBNWBNXQNK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by electrophysiology
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 297.75, ALogP 3.8, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n[nH]1
InChIKey: JSQSMCDHAOMPGH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 347.3, ALogP 3.74, HBA 3, HBD 2, PSA 81, QED 0.75
Compound (SMILES): NC(=O)c1ccn(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: XALQVCHIEPRQSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.3, ALogP 3.54, HBA 4, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): NC(=O)c1cc(N)n(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: FXXFTLDQTUATSK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.31, ALogP 3.12, HBA 5, HBD 2, PSA 96.16, QED 0.75
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIKey: YYQZSSDDXSNFOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.32, ALogP 3.85, HBA 4, HBD 1, PSA 70.14, QED 0.77
Compound (SMILES): NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cn1
InChIKey: IHHVZLHQDBHJII-VQFNDLOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): CNC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: ANRXIHXQFLKMRJ-KXTWHKPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 3.62, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CN(C)C(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: CADFLVYCUAUFSZ-XVAYZXCPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.49, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Oc1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: UDPCPBBLLQAUIE-YRWFTTLQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccccc1CCOCc1nc2ncccc2c(=O)[nH]1
InChIKey: NWMGGRXEIYAUBC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.34, ALogP 2.09, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): COc1cccc(CCOCc2nc3ncccc3c(=O)[nH]2)c1
InChIKey: OEZTVPDZGOMXIC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.34, ALogP 2.09, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): COc1ccc(CCOCc2nc3ncccc3c(=O)[nH]2)cc1
InChIKey: MANYQZJVHLLHAI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.34, ALogP 2.09, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)n1ncnn1
InChIKey: PVTZQLSVJXEDHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
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. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 5206 nM (pChEMBL 5.28000020980835)
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
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1 nM (pChEMBL 9)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin 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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 326.35, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1nccs1
InChIKey: OLNROGQGRXSEDN-XUVXKRRUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.42, ALogP 3.52, HBA 8, HBD 3, PSA 136.08, QED 0.34
Compound (SMILES): Cc1nnc(NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)s1
InChIKey: ICFCAIXGDGBDSO-XUVXKRRUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 581.43, ALogP 3.22, HBA 9, HBD 3, PSA 148.97, QED 0.33
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1c(F)cccc1F
InChIKey: DYQOZATVQQMJJY-QPTUXGOLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 595.38, ALogP 4.34, HBA 6, HBD 3, PSA 123.19, QED 0.32
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 presence of extracellular calcium
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
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 presence of extracellular calcium
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
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 presence of extracellular calcium
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
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 presence of extracellular calcium
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
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 presence of extracellular calcium
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.87, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIKey: LWSIHALWURMCCX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 403.4, ALogP 4.83, HBA 4, HBD 1, PSA 70.14, QED 0.68
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2Cl)c1
InChIKey: VWNFLYGCSVZGIU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.77, ALogP 3.6, HBA 3, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIKey: XLBRDBNYPUOJLV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 345.32, ALogP 3.97, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2cccc(F)c2C(F)(F)F)c1
InChIKey: TYKLSPLAAZSURN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.31, ALogP 4.1, HBA 3, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(Cl)cc2C(F)(F)F)c1
InChIKey: JXLLJOQSERKWTQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.77, ALogP 4.62, HBA 3, HBD 1, PSA 60.91, QED 0.72
Compound (SMILES): COc1ccccc1-c1cccc(Cn2cnc3ccc(C(=O)NCc4cccc(F)c4)cc32)c1
InChIKey: JOZITCZSNKWWPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 465.53, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2ncn(Cc3cccc(-c4cccc5c4OCO5)c3)c2c1
InChIKey: ATCRNPKBEOVHNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.5, ALogP 5.46, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cn2cnc3ccc(NC(=O)C(C)(C)C)cc32)c1
InChIKey: HFKPAYACHZPHBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 431.51, ALogP 5.88, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2ncn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1
InChIKey: ISQHUFAVATYKJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.49, ALogP 4.86, HBA 6, HBD 1, PSA 78.27, QED 0.5
Compound (SMILES): CNCCC(c1ccc(Cl)c(Cl)c1)n1ncnn1
InChIKey: XENSJUHNMOKFGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells 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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells 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: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells 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
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
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
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1 nM (pChEMBL 9)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
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: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.42, ALogP 4.45, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1c(Cl)cccc1Cl
InChIKey: VBQLKAJJKQAJIM-QPTUXGOLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 628.29, ALogP 5.37, HBA 6, HBD 3, PSA 123.19, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1c(Cl)cncc1Cl
InChIKey: OIQZAMZTLHTQQB-MDNUFGMLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 629.28, ALogP 4.77, HBA 7, HBD 3, PSA 136.08, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)n(Cc2ccccc2)n1
InChIKey: VOYBRZYJCDABSR-LXLYTFERSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 695.6, ALogP 5.61, HBA 8, HBD 3, PSA 141.01, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)cc1
InChIKey: UNVOKDLQUFKROH-LXLYTFERSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 695.6, ALogP 5.86, HBA 8, HBD 3, PSA 141.01, QED 0.18
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)N1CCOCC1
InChIKey: OTWJLJYWUZTQLW-BHDDXSALSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 553.4, ALogP 2.28, HBA 7, HBD 2, PSA 123.63, QED 0.49
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 presence of extracellular calcium
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
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 presence of extracellular calcium
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
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 presence of extracellular calcium
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
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 presence of extracellular calcium
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.4, ALogP 7.12, HBA 2, HBD 1, PSA 21.26, QED 0.41
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2cc(F)ccc2C(F)(F)F)c1
InChIKey: NYLPSTBCYUNOKE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.31, ALogP 4.1, HBA 3, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2c(F)cccc2C(F)(F)F)c1
InChIKey: RAYHZFDJFCLINU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.31, ALogP 4.1, HBA 3, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1
InChIKey: YFDSXQBECWIDKY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OCC(F)(F)C(F)(F)F)c1
InChIKey: BFWPDNNDVKHNDH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.36, ALogP 4.52, HBA 4, HBD 1, PSA 70.14, QED 0.59
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1ccc(F)c(-c2ccccc2OC(F)(F)F)c1
InChIKey: AWSUASBKQXBDMZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 379.31, ALogP 3.98, HBA 4, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cccc(-c2csc(-c3cnccn3)n2)c1
InChIKey: RKCQFPKZURGPHE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.4, ALogP 5.83, HBA 5, HBD 0, PSA 47.9, QED 0.43
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(-c3ccccc3OC(F)(F)F)c2)S1
InChIKey: SUCVKZFQEWRCCF-ZROIWOOFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding affinity to human Nav1.7
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.33, ALogP 4.58, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CO2
InChIKey: QDUNOUQOKOYLCH-BLLLJJGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human D1 receptor assessed as cAMP accumulation
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cn2cnc3ccc(NC(=O)C(C)(C)C)cc32)n1
InChIKey: LMSXJSCRUCNUEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.5, ALogP 5.28, HBA 5, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2ccn(Cc3cccc(-c4cccc5c4OCO5)c3)c2c1
InChIKey: ZBARPSHFQJVZLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 426.52, ALogP 6.07, HBA 4, HBD 1, PSA 52.49, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)C(C)(C)C)cc32)c1
InChIKey: BYPRYRAYQLEVHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.52, ALogP 6.49, HBA 3, HBD 1, PSA 43.26, QED 0.39
Compound (SMILES): Cn1cc(Cc2cccc(-c3cccc4c3OCO4)c2)c2cc(NC(=O)C(C)(C)C)ccc21
InChIKey: UILPVYJBNJMILA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.54, ALogP 6.15, HBA 4, HBD 1, PSA 52.49, 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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
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
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1 nM (pChEMBL 9)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 288.37, ALogP 3.66, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: HWVNVGUMBFMBCO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 433.3, ALogP 4.17, HBA 5, HBD 0, PSA 60.36, QED 0.71
Compound (SMILES): O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-HNQUOIGGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cc(-c2ccccc2OC(F)(F)F)ccc1F
InChIKey: JXMJUPMJXZWTST-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.31, ALogP 3.98, HBA 4, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1ccc(OC(F)(F)F)c(-c2ccccc2OC(F)(F)F)c1
InChIKey: BAMMIXKXERFRMR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.32, ALogP 4.74, HBA 5, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2Oc2ccccc2)c1
InChIKey: UNQDKXANLSGBAK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 369.42, ALogP 4.74, HBA 4, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc(-c2cocn2)c1
InChIKey: SRZDIBWHWBVAAW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.26, ALogP 5.03, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cccc(-c2cocn2)c1
InChIKey: QUFLMZRMQIORDK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 305.26, ALogP 4.91, HBA 3, HBD 0, PSA 35.26, QED 0.69
Compound (SMILES): Cc1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)co1
InChIKey: ZGGZVRHQQNXZCW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 319.28, ALogP 5.22, HBA 3, HBD 0, PSA 35.26, QED 0.66
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)co1
InChIKey: VXBZBOIYYYVXOK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 348.28, ALogP 4.01, HBA 4, HBD 1, PSA 78.35, QED 0.77
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc(-c2c[nH]cn2)c1
InChIKey: LOMHDTDKMKKMKY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.27, ALogP 4.76, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Oc1ccc2c(c1O)C[C@@H](c1ccccc1)[C@@H]1CCNC[C@@H]21
InChIKey: FKYWSGYMKJUZEP-ZOBUZTSGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human D1 receptor assessed as cAMP accumulation
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): CC(C)C[C@@H](COc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MAJHTPOIAFPGQS-YZNIXAGQSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 611.74, ALogP 3.78, HBA 8, HBD 4, PSA 148.57, QED 0.17
Compound (SMILES): CC(C)C[C@@H](COc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1)NC(=O)CN
InChIKey: LRQPSQBNOPSIOR-NRFANRHFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 505.62, ALogP 2.46, HBA 7, HBD 3, PSA 128.34, QED 0.35
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)C(C)(C)C)cc23)c1
InChIKey: YBALYSCCSWPJFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.55, ALogP 6.57, HBA 3, HBD 1, PSA 43.26, QED 0.38
Compound (SMILES): CC(C)(CO)C(=O)Nc1ccc2ccn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1
InChIKey: IJGUVPKVGNLXIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.5, ALogP 4.44, HBA 6, HBD 2, PSA 85.61, QED 0.46
Compound (SMILES): COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)C(C)(C)CO)cc32)n1
InChIKey: KVEBRGSWEKDCPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.51, ALogP 4.86, HBA 5, HBD 2, PSA 76.38, QED 0.42
Compound (SMILES): CC(C)(O)CC(=O)Nc1ccc2ccn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1
InChIKey: QARUVMOUXQJRHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.5, ALogP 4.58, HBA 6, HBD 2, PSA 85.61, QED 0.46
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
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 214.72, ALogP 1.72, HBA 1, HBD 2, PSA 38.05, QED 0.75