lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(COc1ccccc1C(O)CCc1ccccc1)CN1CCCCC1
InChIKey: FZGNNKKEFBVGIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.51, ALogP 3.58, HBA 4, HBD 2, PSA 52.93, QED 0.71
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1
InChIKey: JCDNSQAJVDJBNH-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.61, ALogP 3.53, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): O=C1NCCc2c(-c3cccc4ccccc34)[nH]c3cccc1c23
InChIKey: JFGPLGUMLCADAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.37, ALogP 4.27, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)NO)cc1
InChIKey: OPSKOPUCTQQUTB-WMLDXEAASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.59, ALogP 0.21, HBA 9, HBD 3, PSA 159.93, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIKey: LKSVLIAQUIGTTF-SCLBCKFNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.54, ALogP 0.32, HBA 8, HBD 3, PSA 151.34, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: KAZPYGCUIYEGLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.51, ALogP 2.68, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCN[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): COc1cccc2c1CCC[C@H]2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)Oc1ccccc1
InChIKey: PRCDIIHWVPATCV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.19, ALogP 3.09, HBA 6, HBD 3, PSA 104.57, QED 0.64
Compound (SMILES): COc1ccc(CCN2CCN(CCc3ccc(OC)cc3)CC2)cc1
InChIKey: XKAGEHNVPVOYAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1cccc(CCN2CCN(CCc3cccc(OC)c3)CC2)c1
InChIKey: VDRHJXBQYDEUAX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): NC(C(=O)N1CCCCC1)C1CCCCC1
InChIKey: VDESQGCBPRUBON-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCCN[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXFJWMXXEYWBBT-SMDDNHRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.43, ALogP 0.33, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ZEDSMYWEJHIELA-JOYOIKCWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.44, ALogP -1.12, HBA 7, HBD 3, PSA 142.11, QED 0.41
Compound (SMILES): O=C(Cc1ccsc1)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: ZPZMPJXQGUTTFQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.25, ALogP 2.72, HBA 6, HBD 3, PSA 95.34, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: DLYIENCMFCRKMN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 389.54, ALogP 3.07, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: KGKCNXZXKPIBOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 361.49, ALogP 2.29, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: QGFYFOHMBDMGBZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.64
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)C(=O)c1ccccc1
InChIKey: YWTORSJZEWISDE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.2, ALogP 2.3, HBA 6, HBD 3, PSA 112.41, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: PCARITKDGLENBQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.25, ALogP 3.05, HBA 5, HBD 3, PSA 95.34, QED 0.61
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WESMILAYWBYSNA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.19, ALogP 4.77, HBA 5, HBD 3, PSA 95.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(C)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TZQQXIZDSZWWPC-GXFFZTMASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.47, ALogP -0.78, HBA 7, HBD 2, PSA 133.32, QED 0.47
Compound (SMILES): NC(N)=NCCCC(N)C(=O)N1CCCCC1
InChIKey: BJEKZAHKFCREOG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 241.34, ALogP -0.62, HBA 3, HBD 3, PSA 110.73, QED 0.34
Compound (SMILES): CN(C)C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: BWZDZVYAFFWRJC-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.65, ALogP 4.04, HBA 6, HBD 2, PSA 65.01, QED 0.37
Compound (SMILES): COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig arteria
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1
InChIKey: HXZCQTGJBYQSSB-AWNIVKPZSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Compound was evaluated for its inhibition constant against scytalone dehydratase (SD)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 473.53, ALogP 4.29, HBA 4, HBD 3, PSA 87.3, QED 0.37
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: WUVSVKLVNMIEJM-WMLDXEAASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.52, ALogP -0.2, HBA 8, HBD 2, PSA 145.79, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)n2C)CC1
InChIKey: NWMABYSDZBQPTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 of rat using [3H]spiperone
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 361.49, ALogP 4.02, HBA 4, HBD 0, PSA 20.64, QED 0.68
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: DZKGMYCNIICGIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 372.47, ALogP 4.37, HBA 5, HBD 1, PSA 46.22, QED 0.58
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: DJDHRNOOCBDZKP-KKUQBAQOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 539.65, ALogP 5.15, HBA 6, HBD 3, PSA 122.16, QED 0.2
Compound (SMILES): COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1
InChIKey: YHJWAFQSMFXGPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1ccc(CCN2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1
InChIKey: VTZCGNWPRSRABJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.63, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): C[C@H](O)[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: AMZZHMUOOCFWEG-DCFHFQCYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CC(C)=CCCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: FNCSEFKHEOBIBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 420.61, ALogP 4.43, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): COC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: CHMBYHSJYWRQPA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 385.5, ALogP 3.08, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)NCc1cc(Cl)cc2nc(O)c(O)nc12
InChIKey: CUCVKOBWWMVMKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.77, ALogP 2.55, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: WOGATXNLOVWIQG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.22, ALogP 2.66, HBA 5, HBD 3, PSA 95.34, QED 0.64
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O
InChIKey: YBPDYJXZXAPGSU-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 480.54, ALogP 0.95, HBA 7, HBD 2, PSA 136.56, QED 0.17
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O
InChIKey: YCKAPRALLQTAKS-WMLDXEAASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.52, ALogP 0.56, HBA 7, HBD 2, PSA 136.56, QED 0.23
Compound (SMILES): Nc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1
InChIKey: ZPIJDIIBTAAOBV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 277.33, ALogP 2.7, HBA 2, HBD 3, PSA 70.91, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIKey: YWOBNNJZEWLGBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 306.32, ALogP 2.82, HBA 2, HBD 3, PSA 82.19, QED 0.68
Compound (SMILES): Cc1cc2cc3c(cc2n1C)CCN3C(=O)Nc1cccnc1
InChIKey: CQJPEGFBIWGAGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.37, ALogP 3.48, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CC(C)n1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: TZEIZXHFBFGZST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.4, ALogP 4.21, HBA 3, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)c1cccc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c12
InChIKey: KJHAWZQHMNLVCU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.97, ALogP 5.36, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): COc1ccc(-c2ccncc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: BQYNOCZVNLUEFZ-UPVQGACJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 373.5, ALogP 4.34, HBA 4, HBD 2, PSA 46.18, QED 0.67
Compound (SMILES): CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1
InChIKey: VKHZOVXQNVSNRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 492.65, ALogP 3.71, HBA 6, HBD 1, PSA 87.12, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(C2=NCCN2)[nH]c2ccc(Cl)cc12
InChIKey: APPCBFIMNYYQRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 359.84, ALogP 3, HBA 4, HBD 2, PSA 74.32, QED 0.75
Compound (SMILES): CC1(C)CN=C(c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)N1
InChIKey: SIOKVIYIDJFDMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.89, ALogP 3.78, HBA 4, HBD 2, PSA 74.32, QED 0.72
Compound (SMILES): CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: XWBLHPDICBKAEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using N-N,diethyl-formamide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OC(=O)c1ccccc1
InChIKey: DFOCXJWVMPSDCT-UWKZYUMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 698.88, ALogP 8, HBA 7, HBD 3, PSA 131.03, QED 0.08
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1[C@@H](CO)CCC[C@H]1CN1CCCC1
InChIKey: ZRXDOSUZVWETAY-JKSUJKDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.34, ALogP 3.37, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: STCDJTWBNWJNLP-KGSPXNQHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1669.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VLMJSBZOGGFEED-JDFSLKTNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1551.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-VOOUCTBASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1570.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](Cc3ccccc3)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: NXRASPQMAAGLPZ-DFCKQENNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 553.64, ALogP 2.28, HBA 7, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-WCBMZHEXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against the 5-hydroxytryptamine 1A receptor labelled with [3H]8-OH-DPAT in rat hippocampal homogenates
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): NC1CC1c1c[nH]c2ccc(F)cc12
InChIKey: CFGZJSVULAXTDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against the 5-hydroxytryptamine 1A receptor labelled with [3H]8-OH-DPAT in rat hippocampal homogenates
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 190.22, ALogP 2.12, HBA 1, HBD 2, PSA 41.81, QED 0.71
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VVTVVQMXNDCAPC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.85, ALogP 2.62, HBA 6, HBD 2, PSA 146.92, QED 0.5
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1
InChIKey: XLFYQMVTLGXNIM-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.42, ALogP 1.74, HBA 7, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CC(=O)c1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: XEBXRYROCRXBPW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 372.44, ALogP 2.59, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): O=c1ccc2ccc(NCCNc3ccccc3)cc2o1
InChIKey: KQXCDZOWTFDPKE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor D4
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 280.33, ALogP 3.32, HBA 4, HBD 2, PSA 54.27, QED 0.56
Compound (SMILES): OC[C@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: YPEQXGWOFIAQCB-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 458.61, ALogP 3.72, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): COc1ccc(-c2nnnn2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: SREWSRXPXZVLMR-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 378.48, ALogP 2.47, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): CN(C)Cc1ccc(-c2[nH]c3cccc4c3c2CNC4=O)cc1
InChIKey: OFBZFTSDOCFPHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 305.38, ALogP 3.14, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): O=C1NCCc2c(-c3ccccc3Cl)[nH]c3cccc1c23
InChIKey: DBGAZMNMQUFNSE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.76, ALogP 3.77, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIKey: JTDUUKCQGSVPCD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.55, ALogP 5.56, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CC(=O)OC(C(=O)NCc1cc(Br)cc2nc(O)c(O)nc12)c1ccccc1
InChIKey: OXTLSOIJOWVVRM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.26, ALogP 2.72, HBA 7, HBD 3, PSA 121.64, QED 0.52
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XQQSBBFHMOBJIE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.58, ALogP 6.6, HBA 2, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)C(O)c1ccccc1
InChIKey: SLBWVIPSNFZAGC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.22, ALogP 2.15, HBA 6, HBD 4, PSA 115.57, QED 0.53
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2cccnc12
InChIKey: QOHQCFPXXORJID-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.44, ALogP 2.23, HBA 7, HBD 2, PSA 142.74, QED 0.33
Compound (SMILES): NCCCCC(N)C(=O)N1CCC(OC(=O)c2ccccc2)C1
InChIKey: AFEZJQWQIKOSCC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 319.41, ALogP 0.9, HBA 5, HBD 2, PSA 98.65, QED 0.57
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(C(=O)c3cc(NC(=O)Cn4cc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc54)cn3C)cn2C)cn1C
InChIKey: KFYZAASHLBCIKL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 750.77, ALogP 4.61, HBA 11, HBD 4, PSA 183.25, QED 0.09
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@@H](F)C2)CC1
InChIKey: MXMXMYWNGBMDEJ-IMSXRSKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.55, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1
InChIKey: KYYKFSMOYWOWFU-RDPSFJRHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.54, ALogP 4.25, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CJKRJBWHEVZPAO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 369.29, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1
InChIKey: SCFOSBYRXXJTEX-SSPYTLHUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.56, ALogP 2.97, HBA 4, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@@H](O)C[C@H]1CN1CCCC1
InChIKey: WSBAWNBRLVNTEK-LSDHHAIUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.31, ALogP 2.98, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: BJPVWSFKCREITM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.54, ALogP 2.53, HBA 5, HBD 3, PSA 129.18, QED 0.44
Compound (SMILES): CN(C)Cc1cccc(-c2[nH]c3cccc4c3c2CNC4=O)c1
InChIKey: NUDKRVDLFKBILB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 305.38, ALogP 3.14, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: RZDQDYGREGZPAT-SLEUVZQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.47, ALogP -0.39, HBA 7, HBD 4, PSA 145.27, QED 0.33
Compound (SMILES): CCCN(C(=O)[C@@H](O)CCc1ccccc1)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PTGMPWHDIULCAR-PMOQBDJRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 519.62, ALogP 1.56, HBA 7, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): CCCN(C(=O)[C@H](C)O)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PQPJWKCPMXIWMW-HEHGZKQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.5, ALogP -0.05, HBA 7, HBD 3, PSA 136.48, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ULDXUWXTVRRUND-SWLSCSKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.52, ALogP 0.05, HBA 7, HBD 3, PSA 142.11, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NCCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUEURUPTKRCKAQ-QFBILLFUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.5, ALogP 1.16, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-WSRVCNIUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1527.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: DQXUWRWXYMJLHB-RIFZZMRRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.54, ALogP 1.05, HBA 7, HBD 3, PSA 134.27, QED 0.36
Compound (SMILES): N#C/C=C1\CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: WKJMMBKITNREGG-GIDUJCDVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.33, ALogP 4.07, HBA 3, HBD 0, PSA 47.34, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCN3CCNC3=O)CC1)O2
InChIKey: UYAULGWLKNLYOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.44, ALogP 1.88, HBA 4, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): COc1ccccc1CCN1CCN(C(=O)Cc2ccccc2OC)CC1
InChIKey: LTFRCDMNMRBFCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 368.48, ALogP 2.63, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: XEYAOEMNHZXEJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.48, ALogP 3.01, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1cccc2c1CCC[C@H]2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1
InChIKey: WEXOVDYJKZSHRN-SMDDNHRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.43, ALogP 0.46, HBA 6, HBD 3, PSA 121.96, QED 0.37
Compound (SMILES): COc1cc2nc(N3CCN(S(=O)(=O)c4no[n+]([O-])c4C4=C/C=C\C=C/C=C\4)CC3)nc(N)c2cc1OC
InChIKey: WQKJSHPZIDPUQH-MMNWUQJVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic strips
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 539.57, ALogP 1.43, HBA 11, HBD 1, PSA 163.85, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: YUFOYANNKICWEX-XJKSGUPXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.5, ALogP 0.27, HBA 7, HBD 3, PSA 134.27, QED 0.28
Compound (SMILES): CC(C)=CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MZDPHJWJOIRIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.58, ALogP 4.04, HBA 5, HBD 1, PSA 52.98, QED 0.57
Compound (SMILES): C=CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SRZNBUCHXJTXRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.52, ALogP 3.26, HBA 5, HBD 1, PSA 52.98, QED 0.61
Compound (SMILES): CN(CC1CC1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MWPMCHSWQPQIKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.55, ALogP 3.49, HBA 5, HBD 1, PSA 52.98, QED 0.64
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SKKUDEQDDXAAON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.54, ALogP 4.07, HBA 7, HBD 2, PSA 87.79, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: KNWQIFLHCZAXAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.53, ALogP 3.64, HBA 5, HBD 2, PSA 70, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: UHWBVAVSBQYTQW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.51, ALogP 3.62, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): CC(C)(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCC(=O)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: JZWSXDGWDPUKQK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.49, ALogP 3, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(F)cc3F)CC1)O2
InChIKey: QDSYELYTTVSDIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.41, ALogP 3.88, HBA 4, HBD 0, PSA 53.33, QED 0.81
Compound (SMILES): CN([C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)N(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1cccc(CCN2CCN(C(=O)Cc3cccc(OC)c3)CC2)c1
InChIKey: VHOMLJKPHNUUHN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 368.48, ALogP 2.63, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1
InChIKey: FQRUARKLFVTIIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)no[n+]1[O-]
InChIKey: FBGMXLJBGLKIAC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic strips
Measurement: Kd = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 459.42, ALogP -0.4, HBA 12, HBD 1, PSA 173.08, QED 0.39
Compound (SMILES): COc1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: CRYDRZCVOYLUOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.58, ALogP 3.91, HBA 4, HBD 3, PSA 68.87, QED 0.36
Compound (SMILES): COc1ccc(-n2cncn2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: UEVAJSKRFJXQKF-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 363.47, ALogP 2.86, HBA 6, HBD 2, PSA 64, QED 0.71
Compound (SMILES): COC(=O)/C=C1\CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: XVAYHCVKNSKOJY-FOWTUZBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 425.36, ALogP 3.72, HBA 4, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): CCCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)N(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=O)CC2)cc1
InChIKey: CHQXLRNPLPTCQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.59, ALogP 3.01, HBA 6, HBD 2, PSA 118.18, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UDCVQVNMMCKETF-NZQKXSOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74