lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: RGJSRHUWUYIHPA-QPPBQGQZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.61, ALogP 5.27, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QOSKKFYKYCGCSX-QZYAWNFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.54, ALogP 3.44, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCNS(C)(=O)=O)S3(=O)=O)CC2)CC1
InChIKey: UWSDSRWIVNZAJR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 512.74, ALogP 2.78, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: PPDCAWVGWRJLLP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.57, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIKey: UWRRUNGWGYWTLN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 377.55, ALogP 3.84, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCO)S3(=O)=O)CC2)CC1
InChIKey: AEXLHDOOHWXDNZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.63, ALogP 3.22, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1
InChIKey: DLVOUZKERQBUTP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.62, ALogP 3.76, HBA 4, HBD 0, PSA 67.65, QED 0.68
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1
InChIKey: OOSKJUCSXNQQLG-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PVMVBLLHMPCZOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.54, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCCc2ccccc2)cc1
InChIKey: WZVODYACIPKUAB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.5, ALogP 5.28, HBA 4, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N)nc12
InChIKey: ZDVPLVAZUCNXKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 0.679 nM (pChEMBL 9.170000076293945)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: DCMOVMXTFVOSNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: DKCOTCJUXKLWCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.47, ALogP 1.9, HBA 10, HBD 1, PSA 104.85, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(Cl)cc1
InChIKey: FSHOAPBVJOOOBU-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.93, ALogP 6.14, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit HIV-RT is determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: JLYOJYCKWIZTAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.47, ALogP 4.89, HBA 4, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIKey: HSIPEEIFZHZSBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: KBGBVBBZGMDNAA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.84, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCOCC1
InChIKey: KCKIWWYHRZPHRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.59, ALogP 4.58, HBA 6, HBD 3, PSA 101.16, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-CLYCCHKQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): COC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: QAIMSDCSXBBWEK-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.25, ALogP 1.4, HBA 7, HBD 2, PSA 92.54, QED 0.78
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: NIBQFPHLKYOWJP-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIKey: PFAGPIFFRLDBRN-PWJXVEHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in CV-1 cell transactivation assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 378.44, ALogP 2.42, HBA 4, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1cccc(O)c1
InChIKey: WPGYOKXMAPXGPW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-IDERCBEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YXDOSSZMBSTXNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.45, ALogP 4.3, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)Cc1ccccc1
InChIKey: SRRJVOMFCQWCTJ-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.51, ALogP 5.36, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC
InChIKey: CYQHDGVGYUKXFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.48, ALogP 4.31, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): Cc1ccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: LFTDMBYAYYEBDL-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: MNDYYSFCBPGDHG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.48, ALogP 4.43, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CCCCCCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: MIYXVMFFDAWEGG-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.6, ALogP 6.87, HBA 3, HBD 1, PSA 38.05, QED 0.45
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)CC1
InChIKey: ZMXSCCKIRGCWFL-MXVIHJGJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99P50
Assay: Inhibitory concentration against mouse Growth hormone secretagogue receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.51, ALogP 6.55, HBA 6, HBD 1, PSA 76.83, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)CCc1ccccc1
InChIKey: HEWIVYFAXYIWTQ-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.54, ALogP 5.75, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1
InChIKey: ODBUGWRTYJJAGU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.51, ALogP 0.28, HBA 7, HBD 4, PSA 136.02, QED 0.41
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3F)cc2)[C@H]1C(=O)NO
InChIKey: DIHHYKCLOAQWIB-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): CCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GYRHSGNAVIFNKG-FQXDTITESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.5, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): COc1cccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1
InChIKey: RWKQYBICTNWKIC-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.51, ALogP 5.5, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(O)cc1
InChIKey: GEEIYAPDFSGWDJ-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(C(F)(F)F)cc1
InChIKey: IXHMDDYKLDICMG-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.48, ALogP 6.51, HBA 3, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant Pim1 after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PHMWPKDBVRDSTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.6, ALogP 6.21, HBA 5, HBD 2, PSA 83.56, QED 0.29
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: YJRCEYRKXRXPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.22, ALogP 1.48, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3407 nM (pChEMBL 5.46999979019165)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: FYNYGUYHKZWCAU-PZJWPPBQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 434.51, ALogP 1.98, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf in the presence of 100uM ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: PUDTYTHERJACAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 320.16, ALogP 1.57, HBA 6, HBD 2, PSA 110.86, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: HBANMLDDLMSTIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.19, ALogP 1.44, HBA 6, HBD 2, PSA 110.86, QED 0.88
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: UTAGRFZAWOLQHO-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.771 nM (pChEMBL 9.109999656677246)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ANNPALXBOKTDBF-VYIIXAMBSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition concentration required against caspase-9
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.28, ALogP 2.74, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: ZHCXOELPVFPGHI-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of human eosinophil chemotaxis mediated by histamine H4 receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1730.9 nM (pChEMBL 5.760000228881836)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MJWHBKTUULEGMJ-KAYWLYCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor at 10 uM
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 532.09, ALogP 2.89, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: XMJAJFVLHDIEHF-CRBRZBHVSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Inhibition of TRPV3 in human HaCaT cells assessed as reduction in carvacrol-induced calcium influx measured for 60 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.44, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccccc2F)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: TXSUTEHZKIBGJG-VSJLXWSYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCC1CCCN1CCCP(=O)(O)O
InChIKey: KZVBKYTVBGVQAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.23
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(C(O)P(=O)(O)O)C1
InChIKey: ZEIHEVGZGIEZLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.51, ALogP 4.51, HBA 3, HBD 3, PSA 81, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(=O)(O)O)C1
InChIKey: VYEUIGPXJOJLRN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.48, ALogP 4.26, HBA 3, HBD 3, PSA 81, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC1CCCCN1CCCP(=O)(O)O
InChIKey: UBEBIMAOSJLCDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCN1CCCC1CCP(=O)(O)O
InChIKey: QJQFJIOSLMKJMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.53, ALogP 5.72, HBA 2, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): CONC(=O)[C@H]1CCCN(C)[C@@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ZJOWVJCIVPTYBC-UPVQGACJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 462.55, ALogP 3.45, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(C)(=O)O)CC1
InChIKey: FXUWQRWIQRYKKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.53, ALogP 5.37, HBA 3, HBD 2, PSA 60.77, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
InChIKey: GFAWKWDBAGVYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCCC1CP(=O)(O)O
InChIKey: YNUQWTWRORYOFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.56, ALogP 6.01, HBA 2, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCNC1CCC(P(=O)(O)O)C1
InChIKey: MVIUMKOQNNKAJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.51, ALogP 5.38, HBA 2, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
InChIKey: QUYMXKYHCFJIIB-SANRFLFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 695.91, ALogP 3.08, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HXTMIBPLBAXENS-MZLWHXCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 743.95, ALogP 4.04, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
InChIKey: QPYZXCRQKIZTNC-BZYZTYLLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 701.82, ALogP 2.3, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 0.03388 nM (pChEMBL 10.470000267028809)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCCCCCCCCc1ccc(CN[C@H]2CCC[C@H](P(=O)(O)O)C2)cc1
InChIKey: HMJKTOOFFPXTGY-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.52, ALogP 5.56, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1CC[C@H](CCP(=O)(O)O)N1
InChIKey: ODKLTWJRUVYDRU-VQTJNVASSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.24
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-luciferase gene reporter assay
Measurement: EC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): CCCC1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: PEEUFKOCRYUIOD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.58, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)CCC(C)N1CCC(N2c3ccccc3CNS2(=O)=O)CC1
InChIKey: WQTBSMORPCLWMI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.54, ALogP 3.13, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)c1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NTPPZLBAUWCCNL-KNQAVFIVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.57, ALogP 4.7, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1
InChIKey: GWYIZWZVKYKMGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWWNTQOKXLYOZ-RDGATRHJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: UDCBIFNDJPEZAH-ANQAEFHNSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: VCXLVYDBFSASMP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.59, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIKey: NGFCHDLVALKPTJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 1, PSA 86.99, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KIBPLHFGSWCUTN-QPPBQGQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.61, ALogP 5.13, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1CC(O)(P(C)(=O)O)CCN1
InChIKey: PMGFMZNAXWTMIY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.53, ALogP 5.42, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: SILNMLUBNWDOCT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 383.52, ALogP 2.47, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C2CCCCC2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBTYXQJFOTYICC-NRLBSVEQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.59, ALogP 2.69, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Cc3ccccc3O2)cc1
InChIKey: PUNPVQHDYGWYHY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing human Prostaglandin D2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.48, ALogP 4.65, HBA 5, HBD 1, PSA 77.76, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NMXQSPUYSZKXOQ-OFNKIYASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.6, ALogP 4.99, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GSVPLSGHPMZIOW-FWCANSBWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.47, ALogP 2.23, HBA 4, HBD 3, PSA 112.73, QED 0.58
Compound (SMILES): NC(CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: UVBMYUVYOQGJAF-PTTASYIOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 459.54, ALogP 1.93, HBA 5, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NDZSAXNYUWXFLL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 461.63, ALogP 4.53, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: BCXKWNRNWURDCY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41