lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: WUDCFECOHMKQLS-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 413.91, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CCC(=O)Nc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: APTCMKUWYITAOW-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 415.92, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: KOGDZZNXDVXRTP-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.95, ALogP 3.95, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1
InChIKey: HKWOIXRWXXYROZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1[C@H]1OC(CN3CCOCC3)C[C@H]21
InChIKey: GPVDPKZTACUYNW-IPKCRJEZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.45, ALogP 3.54, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cccc(CNCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: HANNICWFQHRKPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.9, ALogP 3.26, HBA 4, HBD 1, PSA 27.74, QED 0.77
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)OCCOC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: TZTAYBMKFYSPIP-XSCIEUTISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 797.9, ALogP 8.58, HBA 12, HBD 1, PSA 170.22, QED 0.06
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3COc3ccccc3[C@H]2O1
InChIKey: ZYRROKHYEJZYKQ-RMNMTYGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 123.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 309.41, ALogP 3.75, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIKey: GQXDHJRJUQVDDX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 484.45, ALogP 4.77, HBA 4, HBD 4, PSA 104.13, QED 0.18
Compound (SMILES): OCCN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: YZIDTWIJPIHTCE-BPAKYRGESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.52, ALogP 2.81, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: NIQHZEXPDYAPRQ-FLXBVFITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain homogenate measured after 180 mins by scintillation counting analysis
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 617.71, ALogP -0.67, HBA 8, HBD 8, PSA 217.77, QED 0.11
Compound (SMILES): CCCC[C@@H](N)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RDVZQKIQZXBLSZ-LKDDOFHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 583.69, ALogP -0.72, HBA 8, HBD 8, PSA 217.77, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](N)Cc1ccccc1
InChIKey: NIQHZEXPDYAPRQ-YJECHUCRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 617.71, ALogP -0.67, HBA 8, HBD 8, PSA 217.77, QED 0.11
Compound (SMILES): Cc1cccc2c1c(Br)c(C(=O)NCc1cccc(C(=N)N)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: JBQWITKJQABBAY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 517.43, ALogP 4.26, HBA 4, HBD 5, PSA 133.77, QED 0.19
Compound (SMILES): CNCC1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: RUKTXHCGSFMYLO-JCNKGUCWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 279.38, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)[C@H](N)Cc1ccccc1
InChIKey: HFBLBVXHRGLLNP-BVSOOUDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 656.74, ALogP -0.19, HBA 8, HBD 9, PSA 233.56, QED 0.08
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: YOGKYTKBSDBMTL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested against Human Serine Protease Trypsin
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 236.28, ALogP 2.51, HBA 2, HBD 3, PSA 78.55, QED 0.47
Compound (SMILES): CN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: URZPDWAADSKBHJ-QENMJEOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.49, ALogP 3.45, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)cc1
InChIKey: NTBSVMCWAHSWAK-YLOCQQLVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.57, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: NVOVMNVSNWBIRX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 503.4, ALogP 3.95, HBA 4, HBD 5, PSA 133.77, QED 0.19
Compound (SMILES): COc1cccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: FKEVPZVICOXDLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 358.91, ALogP 4.49, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): COc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZFCKHJJALHETHG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(F)c3O)nc2c1
InChIKey: PJDBBQFSBXNSTE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: NAIPHDYWZLQDLJ-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 441.96, ALogP 4.09, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CN1CCN(CC2C[C@@H]3c4ccccc4Sc4ccccc4[C@H]3O2)CC1
InChIKey: DYRUSALPYKCZDY-RYLMWKJUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.53, ALogP 4.01, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCc1ccccc1
InChIKey: PBUKUIIGUHJHQN-OJSMNCEXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.65, ALogP 2.92, HBA 4, HBD 4, PSA 87.3, QED 0.36
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: WZXODSOHISCQTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 569.67, ALogP 2.22, HBA 8, HBD 4, PSA 194.86, QED 0.22
Compound (SMILES): COCCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LDPPPZBGEMHMQE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BZIYVZRNNQOQKZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 570.65, ALogP 1.62, HBA 9, HBD 4, PSA 207.75, QED 0.22
Compound (SMILES): CCSCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: NVNZEKZNDFPKFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 538.66, ALogP 2.94, HBA 8, HBD 4, PSA 173.61, QED 0.24
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: YAAKSJLUBVPBIM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 465.38, ALogP 5.52, HBA 3, HBD 3, PSA 83.9, QED 0.26
Compound (SMILES): COc1cccc(C(=O)CCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: SQNAJQXEBGOWSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 372.9, ALogP 4.13, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1cccc(C(=O)N(C)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: NXCDIYDHMQLALC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 387.91, ALogP 3.24, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AUKXTTDRFKLJIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 401.94, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)ccc3O)nc2c1
InChIKey: PUEKXRUIRCAEIO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): Cc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: VPEKNUPXKQVCLF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CC4CC(C3)CC2C4)C1
InChIKey: UYRXOOUBRAEWNZ-OBBCFLIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.03, ALogP 4.33, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)c2ccccc2C1=O
InChIKey: SJEBBPDOLJCLQH-OJSMNCEXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.67, ALogP 1.98, HBA 6, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): N=C(N)c1cccc(COC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: ZJZBBFMRHRUCQD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 425.49, ALogP 3.61, HBA 5, HBD 4, PSA 130.97, QED 0.2
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1
InChIKey: JOGOACSSLJEREC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): Cc1ccc2ccn(CC(C)N)c2c1
InChIKey: FVBCIQGQIXRTHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2c1
InChIKey: XDLJIVLILSOHRM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)nc2c1
InChIKey: RUJOXQDERXMGDN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.82, ALogP 4.54, HBA 3, HBD 4, PSA 98.78, QED 0.32
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: IXDNONYWPHTGPP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 2.77, HBA 5, HBD 6, PSA 159.79, QED 0.15
Compound (SMILES): Cc1ccc2c(c1F)C1CCNC(Cc3cccc4ccccc34)C1N2
InChIKey: WHVXCZHAEQZAPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 346.45, ALogP 4.77, HBA 2, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)Oc3ccccc3OC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: HTENHHIGQQUQAD-JXOAZZMJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 845.95, ALogP 10, HBA 12, HBD 1, PSA 170.22, QED 0.06
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)Oc3ccc(OC(=O)CC/C=C\C[C@@H]4CO[C@H](c5ccc(C#N)cc5)O[C@@H]4c4ccccc4O)cc3)[C@@H](c3cccnc3)O2)cc1
InChIKey: OSRDNFDKXRYQIE-JXOAZZMJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 845.95, ALogP 10, HBA 12, HBD 1, PSA 170.22, QED 0.06
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)NCCNC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: KCFWCFRNLRWLNY-XSCIEUTISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 795.94, ALogP 7.72, HBA 10, HBD 3, PSA 175.82, QED 0.07
Compound (SMILES): NC1=NCC2c3ccccc3Cc3ccccc3N12
InChIKey: WHWZLSFABNNENI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency against histamine H1 receptor on guinea pig ileum
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 249.32, ALogP 2.47, HBA 3, HBD 1, PSA 41.62, QED 0.78
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
InChIKey: SRUISGSHWFJION-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(NC(=N)N)cc4c2C[C@@]3(O)C1C5
InChIKey: YMNSASVAVCIKSU-DMJBVAGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 431.5, ALogP 2.1, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: QFRGLRMEOOMESR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.03, ALogP 2.13, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)C2)c1.O=C(O)C(F)(F)F
InChIKey: DARAPECOQQMDSM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 563.58, ALogP 1.61, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)C1(Cn2cnnn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LFQYTJOKHWRPDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.61, ALogP 1.78, HBA 10, HBD 4, PSA 204.32, QED 0.18
Compound (SMILES): CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: GCVLEFZELCJDJX-JYBLDVITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 498.63, ALogP 3.7, HBA 5, HBD 5, PSA 104.6, QED 0.27
Compound (SMILES): N/C(S)=N/CCC[C@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for the competitive inhibition of nitric oxide synthase (i) using [14C]L-citrulline as radioligand. value ranges from 3.6-9 uM
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): Cc1ccncc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HXDJUAFXVNSSAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccccc1
InChIKey: VVJDVIDJTVHKEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.28, ALogP 2.26, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C(OC1COc2cccc(O)c2C1)c1ccc(O)c(O)c1O
InChIKey: WEAANANDEZSHEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]dGTP
Measurement: IC50 = 64670 nM (pChEMBL 4.190000057220459)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccncc2)cc1
InChIKey: FNGMSYDWBSGMPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): Cc1cnc(-c2cccnc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: KJUCYHRLQYDCLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.41, ALogP 3.52, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccnc2-c2cccnc2)cc1
InChIKey: UKAQGBBFNWGTGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 310.38, ALogP 3.21, HBA 4, HBD 0, PSA 59.92, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2-c2cccnc2)cc1
InChIKey: DBYDCJSATBOJOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 378.38, ALogP 4.23, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CC1(C)O[C@@H]2O[C@H]3C(CO)=NO[C@H]3[C@@H]2O1
InChIKey: PUAVIHWBWBQURE-YWIQKCBGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P29853
Assay: Inhibition of beta-galactosidase from Aspergillus niger
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 215.21, ALogP -0.39, HBA 6, HBD 1, PSA 69.51, QED 0.64
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: AYRBFDFQLSQIBI-DGPALRBDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to p185erbB-2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 708.75, ALogP 3.08, HBA 6, HBD 7, PSA 225.22, QED 0.08
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: VTMJKPGFERYGJF-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 195.17, ALogP 0.47, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O
InChIKey: SGIKDIUCJAUSRD-QMMMGPOBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 209.2, ALogP 0.78, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cc1ncccc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HUQCYZLKBCHDRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XIZSMQBWVQNHCA-NIRMQQKASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D at pH 3.3(no inhibition)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1210.5
Compound (SMILES): CN1CC[C@@H]2CN3CCc4cccc(c43)[C@@H]2C1
InChIKey: YASBOGFWAMXINH-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity analysed on 5-HT 2C in rat stomach fundus.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 228.34, ALogP 2.1, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1
InChIKey: ZKEXKWQUJJJULZ-GBXCKJPGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.04, ALogP 2.3, HBA 5, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3ccccc3O)O2)cc1
InChIKey: XDLZFBKHPVNBAA-IXBIJAQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 4.48, HBA 5, HBD 2, PSA 99.78, QED 0.67
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1
InChIKey: NXCNRQBBNYHOOQ-WMUKYIDKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.43, ALogP 4.17, HBA 5, HBD 1, PSA 92.44, QED 0.73
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PGGUOGKHUUUWAF-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIKey: FOHHNHSLJDZUGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.43, ALogP 8.64, HBA 2, HBD 1, PSA 23.47, QED 0.28
Compound (SMILES): CN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2ncc(Br)cn2)C(=O)O)c2ccccc21
InChIKey: QVGXUVBAAYSIBS-KNQAVFIVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 483.32, ALogP 2.58, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCC/C3=N/O)cc1
InChIKey: SYOKJAHPTIWVLF-QQTULTPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 402.47, ALogP 3.79, HBA 6, HBD 2, PSA 72.31, QED 0.36
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3O)cc1
InChIKey: GQVNYCJRZSTERX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 0.482 nM (pChEMBL 9.319999694824219)
Descriptors: MW 389.47, ALogP 3.64, HBA 5, HBD 2, PSA 59.95, QED 0.61
Compound (SMILES): O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: RMEDXOLNCUSCGS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.44, ALogP 3.68, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CSc1cnc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)nc1
InChIKey: CTXGHPQMXKYMJZ-OFNKIYASSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 2.54, HBA 7, HBD 2, PSA 104.65, QED 0.55
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)(C)CC3)cc1
InChIKey: LXKQQGFVXIEZTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 0.149 nM (pChEMBL 9.829999923706055)
Descriptors: MW 401.52, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.57
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2cncnc21
InChIKey: ZTSORWGHRMIOHU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Ability to inhibit calf intestinal adenosine deaminase (ADA).
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 262.36, ALogP 2.72, HBA 5, HBD 1, PSA 63.83, QED 0.78
Compound (SMILES): CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: PVLJETXTTWAYEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.5, ALogP 3.41, HBA 6, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)cc1OC
InChIKey: GDAJGLDMCDMPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.76
Compound (SMILES): O=C(O)[C@@H](Oc1ccccc1Cl)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: IVWIQIFWYAYEJU-DGPALRBDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.88, ALogP 6.56, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3)c3ccccc32)n1
InChIKey: LZPJHRAWMATYTH-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 508.58, ALogP 4.01, HBA 6, HBD 2, PSA 104.65, QED 0.39
Compound (SMILES): O=C(NCC#Cc1c[nH]cn1)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: YZCNNGYXTMBYEO-IGYGKHONSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 595.73, ALogP 3.19, HBA 5, HBD 3, PSA 124.26, QED 0.24
Compound (SMILES): Cc1ccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: RLZUSDGCLWDQGG-VEEOACQBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 561.47, ALogP 6.21, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: NHVWTLKWIKMKNS-BHYZAODMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.49, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): COc1cccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: NXJHZQRDQFTXEZ-VEEOACQBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 577.46, ALogP 5.91, HBA 5, HBD 2, PSA 88.1, QED 0.27
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccc(C)cc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FVWWHXXCNJDXHS-PPTMTGTBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 552.63, ALogP 4.32, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): Cl.Cl.N=C(Nc1cccc(CN)c1)n1cccn1
InChIKey: KSHKDNZYYOXJIK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 215.26, ALogP 1.24, HBA 4, HBD 3, PSA 79.72, QED 0.52
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: TWAJXJHCRRIGAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.98, ALogP 5.37, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(c3cccc(C(=N)N)c3)=NO2)cc1.O=C(O)C(F)(F)F
InChIKey: NCMUDDSTWPVWFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 587.67, ALogP 2.51, HBA 10, HBD 4, PSA 190.33, QED 0.15
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(c3cccc(C(=N)N)c3)=NO2)cc1.O=C(O)C(F)(F)F
InChIKey: NVXKPWLDUOJUIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 559.61, ALogP 1.73, HBA 10, HBD 4, PSA 190.33, QED 0.18
Compound (SMILES): COc1cccc2c1CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2=O
InChIKey: RSEPGIMWDIKONM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2L, using [3H]spiroperidol radioligand in Sf9 baculovirus expression.
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 399.92, ALogP 3.17, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): N=C(N)c1ccc2oc(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: PUICDTWHASVUFT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.37, ALogP 4.76, HBA 3, HBD 3, PSA 83.24, QED 0.37
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCC=C3)cc1
InChIKey: UKJKGQUJKWNSRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 0.288 nM (pChEMBL 9.539999961853027)
Descriptors: MW 371.45, ALogP 4.23, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)OCCCCCCOC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: YJDKSHGBRADVOT-IHXJLJSNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 854.01, ALogP 10.14, HBA 12, HBD 1, PSA 170.22, QED 0.05
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)NCCCCCCNC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: WBTHGTHFGYAVNF-IHXJLJSNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 852.04, ALogP 9.28, HBA 10, HBD 3, PSA 175.82, QED 0.05
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)Oc3ccccc3OC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccccc4Cl)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: VAQSKICDKGIOMV-BUPKHEAXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 855.38, ALogP 10.78, HBA 11, HBD 1, PSA 146.43, QED 0.06
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
InChIKey: WZKDDXSAKSUASX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.98, ALogP 5.37, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): O=C(OCCC1COc2cc(O)c(O)cc2C1)c1ccc(O)c(O)c1O
InChIKey: ZLAOMLWJCCKPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]dGTP
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.33, ALogP 2.01, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCN1CCN(c3ccc(Cl)cc3)CC1)CC2
InChIKey: FLUICVJCLNQVDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.92, ALogP 3.17, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cccc(O)c1O
InChIKey: GNFKQARJGCIGNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): O=C(O)[C@@H](Oc1ccccc1)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: KTLNHNBNFFGGQC-DGPALRBDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 547.44, ALogP 5.91, HBA 4, HBD 2, PSA 78.87, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(-c4ccccc4)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: DEYKKRWFIMYKJM-BLPFIKBVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 614.7, ALogP 5.68, HBA 7, HBD 2, PSA 113.88, QED 0.22
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIKey: JRSWIJZNNYKJTH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 736.24, ALogP 7.05, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3[C@@H]2O1
InChIKey: ACTVOFFLDWZANE-VDGAXYAQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIKey: QXRSDHAAWVKZLJ-PVYNADRNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.69, ALogP 4.48, HBA 8, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): Cc1cc(Br)c(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: XKCHOMIJYLHXLI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.2, ALogP 3.29, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: IOTNAIBDHBSLIU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 752.7, ALogP 7.57, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: FODVLWUSSFCSRG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56