lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: ZFMPRZDNGINSND-ISWDJSIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 908.14, ALogP -0.64, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JLMRSZXETXDEJC-JAFNVPGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 488.63, ALogP 6.19, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): COC(=O)C1CN(CCCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GCOMVGGFTNTLHZ-VQCQRNETSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.91, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: MHGTZHZAQAFNNE-RLMIVUACSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 936.19, ALogP 0.14, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): O=S(=O)(/C=C/c1ccco1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: BXGIZDNJLISTLA-FYWRMAATSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP 5.48, HBA 5, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C(/C)c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JIODEYLJTASFJC-KQVVFFMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 502.66, ALogP 6.58, HBA 3, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): COC(=O)C1CN(S(=O)(=O)c2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: IFWDICDPMVHTPU-QNSVNVJESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 393.89, ALogP 3.31, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): COC(=O)C1CN(CCC(c2ccccc2)c2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: JTLQFFOFUPIHPT-AVJYQCBHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.01, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): COC(=O)C1CN(C(C)C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: XDNGUBQTNKDISV-GICMACPYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1CN(CCCCl)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: YYQZHLREDDREEU-GICMACPYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.26, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc(NCC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MVAPUMFWCWCHEL-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.59, ALogP 2.52, HBA 6, HBD 1, PSA 51.29, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: DBETTZLCCYKFOJ-WUKNDPDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.57, ALogP 6.2, HBA 4, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): CCCCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: CZMGVJNMEAHBDS-MYHPFTMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 568.76, ALogP 5.44, HBA 5, HBD 4, PSA 107.1, QED 0.15
Compound (SMILES): CCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UXSKTIAVCBRHBH-NHTBSUTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 540.71, ALogP 4.66, HBA 5, HBD 4, PSA 107.1, QED 0.19
Compound (SMILES): Cc1noc(C2CNCC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: MHDRABCQAWNSIK-PZORYLMUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 277.76, ALogP 2.89, HBA 4, HBD 1, PSA 50.95, QED 0.92
Compound (SMILES): Cc1noc(C2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KWCCSABGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: DHDKBEUMKYAQFE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 437.59, ALogP 3.42, HBA 5, HBD 1, PSA 51.29, QED 0.79
Compound (SMILES): CCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: RSKTZPYYFJYNFU-DOSVXBPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 527.67, ALogP 4.03, HBA 5, HBD 4, PSA 97.82, QED 0.37
Compound (SMILES): CCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UMPFOWXMGXYTIF-DOSVXBPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 526.68, ALogP 4.48, HBA 5, HBD 5, PSA 104.6, QED 0.23
Compound (SMILES): CC(C)CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: LXBNXXBURIRXNG-NHTBSUTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 540.71, ALogP 4.73, HBA 5, HBD 5, PSA 104.6, QED 0.22
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: INUXJSZISOXQKE-PPECMJTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 561.68, ALogP 4.55, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): C/C=C1\C[C@@]23Cc4c([nH]c5ccccc45)[C@@H]1[C@@]21CCN(C)C3Cc2ccc(OC)c(O)c21
InChIKey: LCAPOJSUBMKLGT-XCXOOCPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 2, PSA 48.49, QED 0.54
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1Cc1ccccc1-2
InChIKey: CVHDGXBLAOQADH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKUAMXWZIHXZJC-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(CCc2ccccn2)cc1
InChIKey: FPGBQKOCQJXRCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 526.56, ALogP 7.14, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1Cc1ccccc1-2
InChIKey: GGKGPBLSDOYJJD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.55, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): COc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1
InChIKey: PXLIHBHOMKQEJN-SECBINFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC(UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 236.23, ALogP 0.35, HBA 5, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIKey: WWFHJMOXDLBQPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.53, ALogP 6.93, HBA 6, HBD 1, PSA 94.68, QED 0.23
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: QMKXLHIRXIYHRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.5, ALogP 7.08, HBA 4, HBD 1, PSA 72.56, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc2ccccc2c1
InChIKey: YSHIHBNJUPKMRT-ATTQYFOMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-MXQSGTKOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: MPLFOTCUGHQPTL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.55, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc(C(F)(F)F)c1
InChIKey: KRCPVLWZQMKRME-XBMUEBEBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.59, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: QNTNWSQRMBFBSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand [3H]NPA binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): C[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-AQYZNVCMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIKey: VSFNKZHGNMFXQU-JRZJBTRGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.47, ALogP 0.72, HBA 4, HBD 5, PSA 144.17, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-NWZLQDFTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1
InChIKey: LPLZFZAIOWVRTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand [3H]NPA binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCC3C4)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: CUPRZGLGSKHKRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 530.62, ALogP 3.91, HBA 8, HBD 1, PSA 123.89, QED 0.24
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1
InChIKey: KAPNJGZVRYPTJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand [3H]NPA binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc(Cl)c(Cl)c1
InChIKey: JLNWZEIIEIIPES-OBONGRFPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 557.48, ALogP 2.29, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: AHPJUSSESRHGJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 518.61, ALogP 4.06, HBA 8, HBD 1, PSA 123.89, QED 0.25
Compound (SMILES): CO[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: MNRGKDPLVYDHCV-BSOSBYQFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.48, ALogP 0.1, HBA 5, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: STSWKOTUOJVWJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor(AR) at 0.1 nM
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 505.57, ALogP 2.43, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): NC(C(=O)O)[C@H]1[C@@H](CC2c3ccccc3Oc3ccccc32)[C@@H]1C(=O)O
InChIKey: PEXNVLBTVVVKBD-FPZPCWEFSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Compound was evaluated for the inhibition of binding of [3H]glutamate against rat recombinant Metabotropic glutamate receptor 3 expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.37, ALogP 2.67, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 50560 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CC[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VLBYXUBKMAZVDQ-FQECFTEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 401.51, ALogP 0.91, HBA 4, HBD 3, PSA 130.88, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ADJMJKXFLFWWJY-JCLDGROQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1194.42
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: JDDRQMHCGUXFQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 504.58, ALogP 3.67, HBA 8, HBD 1, PSA 123.89, QED 0.26
Compound (SMILES): C[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-NZEUDUFCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: STFIELBPKGAKNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand [3H]NPA binding assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Nc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1
InChIKey: KHTVRVDYYAMNRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): CC(O)[C@@H](C(=O)N[C@H](C)c1ccccc1)N(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N
InChIKey: MZFNXDNNMBIFKH-ZRLMHHEVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Concentration required to inhibit tissue-type plasminogen activator (t-PA) was determined
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.64, ALogP 0.76, HBA 7, HBD 5, PSA 206.28, QED 0.07
Compound (SMILES): c1ccc(N2CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: IISXJCNRUSFNIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 369.51, ALogP 5.01, HBA 3, HBD 0, PSA 11.41, QED 0.49
Compound (SMILES): C(#Cc1ccncc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: VPUYNZMAEQVXFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: RIKJOAMHOJRNSA-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): Cc1ccccc1OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: KMZIBRMKHUHDPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KNHHNILXEQGEIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 356.44, ALogP 3.42, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): CC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SBPBUYQZVFIIBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.43, ALogP 3.06, HBA 5, HBD 0, PSA 77.51, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: GSXITRJJYMGHDZ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.59, ALogP 3.42, HBA 5, HBD 1, PSA 51.29, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cccc4c3CCCC4)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FSZWCAZHOUURER-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.63, ALogP 3.68, HBA 5, HBD 1, PSA 51.29, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: OWWXLTWMACXLHG-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)CC2)c1.O=C(O)/C=C/C(=O)O
InChIKey: BVHJWILDBIUKLZ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.42, ALogP 5.96, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): NC(C(=O)O)[C@H]1[C@@H](CCC2c3ccccc3Oc3ccccc32)[C@@H]1C(=O)O
InChIKey: MBCWMEYAVJTLQS-QPZJVUEUSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Compound was evaluated for the inhibition of binding of [3H]glutamate against rat recombinant Metabotropic glutamate receptor 3 expressed in HEK293 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC
InChIKey: DGGKRIGJIQRXQD-LLVKDONJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Rhizobium leguminosarum bv. trifolii (strain WSM1325)
UniProt: C6ARS9
Assay: Inhibition of Rhizobium leguminosarum LpxC W206Q/S214G mutant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.33, ALogP 1.31, HBA 6, HBD 2, PSA 89.38, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2
InChIKey: VCYJYQQXTOICSB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CC1(C)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KFKIOJSNPDLTTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.48, ALogP 3.93, HBA 5, HBD 0, PSA 60.44, QED 0.76
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OEUFTIBZEDUUCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.42, ALogP 3.22, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): CCCC(CCC)C(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: MWRBLUKUVJNMEJ-JLHYYAGUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 320.44, ALogP 0.77, HBA 6, HBD 1, PSA 107.41, QED 0.83
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(C3CC3)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: ZLXJXNJHBCFWAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.47, ALogP 3.49, HBA 6, HBD 0, PSA 82.56, QED 0.72
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170
Measurement: Ki = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(C)CC[C@]1(c1cccc(O)c1)C2
InChIKey: DLMLWLMTUDAVSC-MHECFPHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.55, ALogP 3.5, HBA 3, HBD 2, PSA 59.57, QED 0.83
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: NTRNTTCHZGZBAI-AHTKWCMKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for its 50% inhibitory concentration against Coagulation factor X
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 617.7, ALogP -0.19, HBA 8, HBD 6, PSA 235.61, QED 0.07
Compound (SMILES): C/C(=C/C(F)=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: HHVLEXNKNICHEL-CBDUVFOUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 8712.8 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCN1CCC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioligand from rat striatal membrane
Measurement: Ki > 1684 nM (pChEMBL 5.77400016784668)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1c(C)c2ccc(OCCc3ccccc3)cc2oc1=O
InChIKey: HPHRYPTWOLJCAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.35, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: XZZUNARGJTUDCF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CFLVAXAAGJCMLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 2.01, HBA 7, HBD 0, PSA 95.45, QED 0.77
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIKey: OAIPPRYRUKGVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccnc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OZPCEAIPYAKBRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1/C=C/c1ccccc1
InChIKey: TVZNWOVBAQXKHS-WUKNDPDISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.49, ALogP 5.58, HBA 5, HBD 0, PSA 65.49, QED 0.47
Compound (SMILES): Cc1ccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)nc1
InChIKey: HPIHVVAXNOHCLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.43, ALogP 2.92, HBA 6, HBD 0, PSA 82.56, QED 0.77
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: DESBNISDYNFRCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.29, ALogP 3.92, HBA 6, HBD 0, PSA 82.56, QED 0.69
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Cl)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VRNJUSJNNZDCAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BXKQWMSQWNZDTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc3cnccc23)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: PRVRFYFBPULTKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.46, ALogP 3.76, HBA 6, HBD 0, PSA 82.56, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: QYAGHNCHSVGMMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(N)c3)cc2oc1=O
InChIKey: WKMBYPRUDNQPPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.34, ALogP 3.57, HBA 4, HBD 1, PSA 65.46, QED 0.59
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1O
InChIKey: RMCNETIHECSPMZ-SCDXWVJYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Compound was evaluated for inhibition of alpha-galactosidase from green coffee beans (sigma G 8507).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of maltase by HPLC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: JVQAWDWMCIUAAP-PFBJBMPXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its 50% inhibitory concentration against human protease enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 605.74, ALogP 1.34, HBA 6, HBD 5, PSA 189.08, QED 0.07
Compound (SMILES): Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 198.13, ALogP 1.52, HBA 5, HBD 1, PSA 106.51, QED 0.57
Compound (SMILES): Fc1ccc(C(OCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccc(F)cc2)cc1
InChIKey: UAKDULMGTDUKRO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 575.65, ALogP 8.15, HBA 3, HBD 0, PSA 21.7, QED 0.18
Compound (SMILES): CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: OAJHMSKNDLLWQJ-GVDBMIGSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.61, ALogP 0.36, HBA 8, HBD 4, PSA 195.51, QED 0.08
Compound (SMILES): CC(C)(C)c1ccccc1O
InChIKey: WJQOZHYUIDYNHM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.22, ALogP 2.69, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc(C2CCCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: PIBYKUXSFCWFKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor as displacement of [125I]AB-MECA from HEK293 cell membranes
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 467.57, ALogP 5.98, HBA 5, HBD 0, PSA 65.49, QED 0.33
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(CC3CC3)CC[C@]1(c1cccc(O)c1)C2
InChIKey: FZFVGUITQLZSOU-KDYSTLNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.61, ALogP 4.28, HBA 3, HBD 2, PSA 59.57, QED 0.71
Compound (SMILES): CC1(C)OC(=O)C(Oc2cnccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QTTMATFVNLBTFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 2.01, HBA 7, HBD 0, PSA 95.45, QED 0.77
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: ZKCLTMKNJCSCFH-QWHMLTOOSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.61, ALogP 7.45, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C(F)/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: VKZJAKMQGKQVKR-UKWPUHOFSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCOC(=O)CN(NC(C)=O)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: YYZKHEUYNRGIBJ-ARFHVFGLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 454.53, ALogP -1.03, HBA 7, HBD 4, PSA 186.28, QED 0.08
Compound (SMILES): CCOC(=O)c1c(C)nc(C2CCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: ZYFPVLHPFIAZGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor as displacement of [125I]AB-MECA from CHO cell membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 453.54, ALogP 5.59, HBA 5, HBD 0, PSA 65.49, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: UUPFVAFMSHWOSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 475.54, ALogP 5.99, HBA 5, HBD 0, PSA 65.49, QED 0.25
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncnc3ccccc23)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: HEUMSYRGLQWJQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.45, ALogP 3.16, HBA 7, HBD 0, PSA 95.45, QED 0.61
Compound (SMILES): CCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12
InChIKey: WMHHNFBHKPBUTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.84, ALogP 5.2, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccncc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KSFXYDRCNSJZCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CCCc1c(O)c(C(=O)CC)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: VRXQBTAASDYONU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.84, ALogP 4.8, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIKey: CYPRFFCTABNEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.4, ALogP 0.13, HBA 7, HBD 2, PSA 132.11, QED 0.8
Compound (SMILES): CCCOC(=O)c1c(-c2cccc(Cl)c2)nc(CC)c(C(=O)SCCC)c1CC
InChIKey: RPTCJTNYKDJGHU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 434, ALogP 6.38, HBA 5, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC)C1C
InChIKey: BJGGUDOLAARRLL-MNDPQUGUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membranes
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: QRUCJPHVVJRIMC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 425.53, ALogP 3.84, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccccc2)c1
InChIKey: NJGMBFCAJFNIBI-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 298.29, ALogP 2.82, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CCCc1cc2c(CC)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: ZNFQACQKTCDXGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.47, ALogP 5.5, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Oc2ccccc2)cc1
InChIKey: LRORBXJLWLYGAX-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay in experiment 2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.27, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: QRPSXWKUYNZGHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81